(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}acetamido)acetamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]butanediamide

• ChemBase编号: 131989
• 分子式: C126H198N38O31S2
• 平均质量: 2805.28632
• 单一同位素质量: 2803.45266375
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)Cc1nc[nH]c1)CC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)O)CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C)CO)CC(C)C)C
• InChI: InChI=1S/C126H198N38O31S2/c1-62(2)44-83(155-121(191)102(67(11)12)162-123(193)103(71(16)166)158-98(173)56-138-94(169)54-137-95(170)55-140-120(190)100(65(7)8)160-116(186)90(59-165)157-122(192)101(66(9)10)161-118(188)92-31-24-40-163(92)124(194)68(13)128)110(180)144-69(14)105(175)149-81(28-21-22-38-127)108(178)150-82(37-43-197-18)109(179)156-89(46-72-32-34-76(167)35-33-72)125(195)164-41-25-30-91(164)117(187)151-80(29-23-39-135-126(131)132)107(177)139-57-96(171)147-88(50-93(129)168)115(185)154-87(49-75-53-134-61-143-75)114(184)153-85(47-73-51-136-78-27-20-19-26-77(73)78)111(181)145-70(15)106(176)159-99(64(5)6)119(189)141-58-97(172)146-86(48-74-52-133-60-142-74)113(183)152-84(45-63(3)4)112(182)148-79(104(130)174)36-42-196-17/h19-20,26-27,32-35,51-53,60-71,79-92,99-103,136,165-167H,21-25,28-31,36-50,54-59,127-128H2,1-18H3,(H2,129,168)(H2,130,174)(H,133,142)(H,134,143)(H,137,170)(H,138,169)(H,139,177)(H,140,190)(H,141,189)(H,144,180)(H,145,181)(H,146,172)(H,147,171)(H,148,182)(H,149,175)(H,150,178)(H,151,187)(H,152,183)(H,153,184)(H,154,185)(H,155,191)(H,156,179)(H,157,192)(H,158,173)(H,159,176)(H,160,186)(H,161,188)(H,162,193)(H4,131,132,135)/t68-,69-,70-,71+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-/m0/s1
• InChIKey: GLCDCQPXUJKYKQ-GZDVRPNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}acetamido)acetamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]butanediamide
• IUPAC传统名: (2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}acetamido)acetamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-methylpentanamido]propanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]acetamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]butanediamide
• 别名: GRP; Gastrin Releasing Peptide porcine

登记号

• CAS号: 74815-57-9
• MDL号: MFCD00133361
• PubChem SID: 162226266
• PubChem CID: 71308506

理论计算性质

• Acid pKa: 9.439747
• 质子受体: 38
• 质子供体: 37
• LogD (pH = 5.5): -21.647053
• LogD (pH = 7.4): -17.797462
• Log P: -12.715839
• 摩尔折射率: 724.8668 cm^3
• 极化性: 280.31256 Å^3
• 极化表面积: 1072.98 Å^2
• 可自由旋转的化学键: 85
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - G1388

Amino Acid Sequence
Ala-Pro-Val-Ser-Val-Gly-Gly-Gly-Thr-Val-Leu-Ala-Lys-Met-Tyr-Pro-Arg-Gly-Asn-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2

Sigma Aldrich - G1649

Amino Acid Sequence
Ala-Pro-Val-Ser-Val-Gly-Gly-Gly-Thr-Val-Leu-Ala-Lys-Met-Tyr-Pro-Arg-Gly-Asn-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2
Linkage
Mammalian equivalent of bombesin that is found in the central nervous system and gastrointestinal tract. It inhibits food intake. It is produced by and is mitogenic for several tumor cell lines.