(2R,3R)-N-[(5S)-5-amino-6-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-oxo-1-(α-glutamylleucyl)hexan-2-yl]amino}-α-aspartylasparagylisoleucyl)-1-oxohexan-2-yl]amino}serylisoleucyl)-1-oxohexan-2-yl]amino}arginyl-α-aspartyltyrosylhistidylalanylthreonylcysteinyl)-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

• ChemBase ID: 813309
• Molecular Formular: C117H184N32O33S
• Molecular Mass: 2598.97246
• Monoisotopic Mass: 2597.34242751
• SMILES: 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)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)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)O)CCC(=O)O)CC(C)C)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CC(=O)O)CC(=O)N)[C@@H](C)CC)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CO)[C@@H](C)CC)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)CC(=O)O)Cc1ccc(O)cc1)Cc1c[nH]cn1)C)[C@H](O)C)CS)CCCCNC(=O)[C@@H]1N=CC[C@H]1C
• Canonical SMILES: OC[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)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(C)C)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CC(=O)O)CC(=O)N)[C@H](CC)C)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)N)CS)C)Cc1c[nH]cn1)Cc1ccc(cc1)O)CC(=O)O)CCCNC(=N)N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C
• InChI: InChI=1S/C117H184N32O33S/c1-13-59(5)92(113(178)144-79(51-84(119)153)104(169)143-81(53-87(158)159)105(170)135-71(25-16-20-40-128-110(175)89-62(8)36-45-124-89)98(163)140-76(48-58(3)4)101(166)138-75(116(181)182)33-34-85(154)155)147-100(165)73(27-18-22-42-130-112(177)91-64(10)38-47-126-91)137-107(172)82(55-150)145-114(179)93(60(6)14-2)148-99(164)72(26-17-21-41-129-111(176)90-63(9)37-46-125-90)134-97(162)74(28-23-43-131-117(120)121)136-106(171)80(52-86(156)157)142-102(167)77(49-67-29-31-69(152)32-30-67)141-103(168)78(50-68-54-122-57-132-68)139-95(160)65(11)133-115(180)94(66(12)151)149-108(173)83(56-183)146-96(161)70(118)24-15-19-39-127-109(174)88-61(7)35-44-123-88/h29-32,44-47,54,57-66,70-83,88-94,150-152,183H,13-28,33-43,48-53,55-56,118H2,1-12H3,(H2,119,153)(H,122,132)(H,127,174)(H,128,175)(H,129,176)(H,130,177)(H,133,180)(H,134,162)(H,135,170)(H,136,171)(H,137,172)(H,138,166)(H,139,160)(H,140,163)(H,141,168)(H,142,167)(H,143,169)(H,144,178)(H,145,179)(H,146,161)(H,147,165)(H,148,164)(H,149,173)(H,154,155)(H,156,157)(H,158,159)(H,181,182)(H4,120,121,131)/t59-,60-,61+,62+,63+,64+,65-,66+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,88+,89+,90+,91+,92-,93-,94-/m0/s1
• InChIKey: HHHLRAFMMGNLKB-NLCBRPDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-N-[(5S)-5-amino-6-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-oxo-1-(α-glutamylleucyl)hexan-2-yl]amino}-α-aspartylasparagylisoleucyl)-1-oxohexan-2-yl]amino}serylisoleucyl)-1-oxohexan-2-yl]amino}arginyl-α-aspartyltyrosylhistidylalanylthreonylcysteinyl)-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• IUPAC Traditional name: (2R,3R)-N-[(5S)-5-amino-6-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-({[(2S)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}-1-oxo-1-(α-glutamylleucyl)hexan-2-yl]amino}-α-aspartylasparagylisoleucyl)-1-oxohexan-2-yl]amino}serylisoleucyl)-1-oxohexan-2-yl]amino}arginyl-α-aspartyltyrosylhistidylalanylthreonylcysteinyl)-6-oxohexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• Synonyms: OCTAHYDRO-ISOINDOLE

Database IDs

• CAS Number: 21850-12-4

CALCULATED PROPERTIES

• Acid pKa: 2.8724015
• H Acceptors: 42
• H Donor: 35
• LogD (pH = 5.5): -18.180046
• LogD (pH = 7.4): -20.785044
• Log P: -15.912879
• Molar Refractivity: 662.3177 cm^3
• Polarizability: 254.67752 Å^3
• Polar Surface Area: 1030.12 Å^2
• Rotatable Bonds: 85
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%