(2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

C70H83ClN12O18 — CID 158700264

About (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

(2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (PubChem CID 158700264) has the molecular formula C70H83ClN12O18 and a molecular weight of 1415.95 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• PubChem CID: 158700264
• Molecular Formula: C70H83ClN12O18
• Molecular Weight: 1415.95 g/mol
• Exact Mass: 1414.56
• IUPAC Name: (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• SMILES: Cc1cccc2c(OC(=O)N(CCCC[C@H](N)C(=O)O)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(OCCO)cc3)ncc2[nH]1
• InChI: InChI=1S/C70H83ClN12O18/c1-41(2)62(79-68(94)99-32-31-97-29-27-82-58(86)21-22-59(82)87)55(85)34-45(10-8-23-74-67(73)93)64(89)76-48-17-13-43(14-18-48)40-100-69(95)80(4)25-26-81(24-6-5-12-51(72)66(91)92)70(96)101-56-36-54-61(60-42(3)9-7-11-50(56)60)47(37-71)39-83(54)65(90)52-33-46-35-57(75-38-53(46)77-52)78-63(88)44-15-19-49(20-16-44)98-30-28-84/h7,9,11,13-22,33,35-36,38,41,45,47,51,62,77,84H,5-6,8,10,12,23-32,34,37,39-40,72H2,1-4H3,(H,76,89)(H,79,94)(H,91,92)(H3,73,74,93)(H,75,78,88)/t45-,47-,51+,62+/m1/s1
• InChIKey: KGWKQGWXTUJLHP-KQJZUMQBSA-N
• XLogP: 6.94
• TPSA: 416.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1415.95
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (CID 158700264) is (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is Cc1cccc2c(OC(=O)N(CCCC[C@H](N)C(=O)O)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(OCCO)cc3)ncc2[nH]1.

What is the InChIKey of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The InChIKey is KGWKQGWXTUJLHP-KQJZUMQBSA-N. The full InChI is InChI=1S/C70H83ClN12O18/c1-41(2)62(79-68(94)99-32-31-97-29-27-82-58(86)21-22-59(82)87)55(85)34-45(10-8-23-74-67(73)93)64(89)76-48-17-13-43(14-18-48)40-100-69(95)80(4)25-26-81(24-6-5-12-51(72)66(91)92)70(96)101-56-36-54-61(60-42(3)9-7-11-50(56)60)47(37-71)39-83(54)65(90)52-33-46-35-57(75-38-53(46)77-52)78-63(88)44-15-19-49(20-16-44)98-30-28-84/h7,9,11,13-22,33,35-36,38,41,45,47,51,62,77,84H,5-6,8,10,12,23-32,34,37,39-40,72H2,1-4H3,(H,76,89)(H,79,94)(H,91,92)(H3,73,74,93)(H,75,78,88)/t45-,47-,51+,62+/m1/s1.

What are the key properties of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

(2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid has a molecular weight of 1415.95 g/mol, XLogP of 6.94, 36 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 158700264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).