zinc(2+) ion (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-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-(carboxylatomethyl)-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}butanoate

• ChemBase ID: 312840
• Molecular Formular: C66H101N17O16SZn
• Molecular Mass: 1486.05744
• Monoisotopic Mass: 1483.66243324
• SMILES: C1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H]2C(=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)N[C@H](C(=O)NCCCC2)CC(=O)N)CC(=O)[O-])Cc2nc[nH]c2)Cc2ccccc2)C(CC)C)CCCN)C(CC)C)CCC(=O)[O-])CC(C)C)SC(=NC1)[C@@H](N)C(C)CC.[Zn+2]
• 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)Cc1nc[nH]c1)CC(=O)[O-])NC(=O)[C@H](C(CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CN=C(S1)[C@H](C(CC)C)N)CC(C)C)CCC(=O)[O-].[Zn+2]
• InChI: InChI=1S/C66H103N17O16S.Zn/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90;/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);/q;+2/p-2/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54-;/m0./s1
• InChIKey: NKULICGUDKGGRL-SXHIKGNKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-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-(carboxylatomethyl)-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}butanoate
• IUPAC Traditional name: zinc(2+) ion (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-3-(carbamoylmethyl)-6-(carboxylatomethyl)-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}butanoate
• Synonyms: Bacitracin zinc

Database IDs

• CAS Number: 1405-89-6

CALCULATED PROPERTIES

• Acid pKa: 3.4471412
• H Acceptors: 20
• H Donor: 15
• LogD (pH = 5.5): -7.5519357
• LogD (pH = 7.4): -6.8471966
• Log P: -6.889497
• Molar Refractivity: 384.7579 cm^3
• Polarizability: 142.77261 Å^3
• Polar Surface Area: 536.53 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Zinc