(4R)-4-[(2S)-2-({2-[(1-amino-2-methylbutyl)amino]-4,5-dihydro-1,3-thiazol-4-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

• ChemBase编号: 130515
• 分子式: C66H103N18O16S
• 平均质量: 1436.70002
• 单一同位素质量: 1435.75201531
• SMILES: O=C(O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](CC(=O)N)NC1=O)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1N=C(SC1)[N]C(N)C(C)CC)C(C)CC)C(C)CC
• Canonical SMILES: NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C(CC)C)Cc1ccccc1)Cc1c[nH]cn1)CC(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CSC(=N1)[N]C(C(CC)C)N)CC(C)C)CCC(=O)O
• InChI: InChI=1S/C66H103N18O16S/c1-9-35(6)52(83-58(93)42(22-23-50(86)87)74-59(94)43(26-34(4)5)76-63(98)48-32-101-66(81-48)84-54(69)37(8)11-3)64(99)75-40-20-15-16-25-71-55(90)46(29-49(68)85)78-62(97)47(30-51(88)89)79-61(96)45(28-39-31-70-33-72-39)77-60(95)44(27-38-18-13-12-14-19-38)80-65(100)53(36(7)10-2)82-57(92)41(21-17-24-67)73-56(40)91/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,85)(H,70,72)(H,71,90)(H,73,91)(H,74,94)(H,75,99)(H,76,98)(H,77,95)(H,78,97)(H,79,96)(H,80,100)(H,82,92)(H,83,93)(H,86,87)(H,88,89)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54?/m0/s1
• InChIKey: VLSLPOVWXGFOFO-XDEZYTCSSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(2S)-2-({2-[(1-amino-2-methylbutyl)amino]-4,5-dihydro-1,3-thiazol-4-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• IUPAC传统名: (4R)-4-[(2S)-2-({2-[(1-amino-2-methylbutyl)amino]-4,5-dihydro-1,3-thiazol-4-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• 商标名: Baciim
• 别名: Bacitracin

登记号

• CAS号: 1405-87-4
• PubChem SID: 162224794
• PubChem CID: 439542; 71308316
• ATC码: R02AB04; J01XX10; D06AX05; QA07AA93
• CHEMBL: 1200558
• Chemspider ID: 10481985
• DrugBank ID: DB00626
• KEGG ID: D00128
• 美国药典/FDA物质标识码: 58H6RWO52I
• 维基百科标题: Bacitracin

理论计算性质

• Acid pKa: 3.1895123
• 质子受体: 21
• 质子供体: 17
• LogD (pH = 5.5): -6.9310865
• LogD (pH = 7.4): -7.348993
• Log P: -6.8802624
• 摩尔折射率: 365.7503 cm^3
• 极化性: 143.88235 Å^3
• 极化表面积: 540.1 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Topical, intramuscular
• 法定药品分级: OTC/?-only