(4S)-4-[(2R)-2-{[4-(1-amino-2-methylbutyl)-2,5-dihydro-1,3-thiazol-2-yl]formamido}-4-methylpentanamido]-4-{[(1R)-1-{[(3R,6S,9R,12R,15R,18S,21R)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3,6-bis(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 ID: 182043
• Molecular Formular: C66H102N16O17S
• Molecular Mass: 1423.67808
• Monoisotopic Mass: 1422.73295688
• SMILES: N1=C(C(N)C(CC)C)CSC1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H]1C(=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)NCCCC1)CC(=O)O)CC(=O)O)Cc1nc[nH]c1)Cc1ccccc1)C(CC)C)CCCN)C(CC)C)CCC(=O)O)CC(C)C
• Canonical SMILES: NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)O)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)C1SCC(=N1)C(C(CC)C)N)CC(C)C)CCC(=O)O
• InChI: InChI=1S/C66H102N16O17S/c1-9-35(6)52(68)48-32-100-66(80-48)65(99)79-43(26-34(4)5)59(93)73-42(22-23-49(83)84)58(92)82-53(36(7)10-2)63(97)74-40-20-15-16-25-70-55(89)46(29-50(85)86)76-62(96)47(30-51(87)88)77-61(95)45(28-39-31-69-33-71-39)75-60(94)44(27-38-18-13-12-14-19-38)78-64(98)54(37(8)11-3)81-57(91)41(21-17-24-67)72-56(40)90/h12-14,18-19,31,33-37,40-47,52-54,66H,9-11,15-17,20-30,32,67-68H2,1-8H3,(H,69,71)(H,70,89)(H,72,90)(H,73,93)(H,74,97)(H,75,94)(H,76,96)(H,77,95)(H,78,98)(H,79,99)(H,81,91)(H,82,92)(H,83,84)(H,85,86)(H,87,88)/t35?,36?,37?,40-,41+,42+,43-,44-,45-,46-,47+,52?,53-,54-,66?/m1/s1
• InChIKey: SYCCDUBTLPEJQE-UCOBEAJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2R)-2-{[4-(1-amino-2-methylbutyl)-2,5-dihydro-1,3-thiazol-2-yl]formamido}-4-methylpentanamido]-4-{[(1R)-1-{[(3R,6S,9R,12R,15R,18S,21R)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3,6-bis(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 Traditional name: (4S)-4-[(2R)-2-{[4-(1-amino-2-methylbutyl)-2,5-dihydro-1,3-thiazol-2-yl]formamido}-4-methylpentanamido]-4-{[(1R)-1-{[(3R,6S,9R,12R,15R,18S,21R)-18-(3-aminopropyl)-12-benzyl-3,6-bis(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

Database IDs

• PubChem SID: 164237953
• PubChem CID: 16395343

CALCULATED PROPERTIES

• Acid pKa: 3.005138
• H Acceptors: 21
• H Donor: 17
• LogD (pH = 5.5): -7.9852777
• LogD (pH = 7.4): -8.928747
• Log P: -7.678539
• Molar Refractivity: 361.3888 cm^3
• Polarizability: 142.3218 Å^3
• Polar Surface Area: 525.08 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds