(2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

C66H76ClN13O17 — CID 88899396

About (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

(2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (PubChem CID 88899396) has the molecular formula C66H76ClN13O17 and a molecular weight of 1358.86 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• PubChem CID: 88899396
• Molecular Formula: C66H76ClN13O17
• Molecular Weight: 1358.86 g/mol
• Exact Mass: 1357.52
• IUPAC Name: (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCCC[C@H](N)C(=O)O)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(O)cc4)ncc3[nH]2)cc1
• InChI: InChI=1S/C66H76ClN13O17/c1-38(2)57(76-64(91)95-30-29-94-28-27-79-54(82)21-22-55(79)83)60(86)74-48(12-8-23-70-63(69)90)59(85)72-43-17-13-39(14-18-43)37-96-65(92)77(3)25-26-78(24-7-6-11-47(68)62(88)89)66(93)97-52-33-51-56(46-10-5-4-9-45(46)52)42(34-67)36-80(51)61(87)49-31-41-32-53(71-35-50(41)73-49)75-58(84)40-15-19-44(81)20-16-40/h4-5,9-10,13-22,31-33,35,38,42,47-48,57,73,81H,6-8,11-12,23-30,34,36-37,68H2,1-3H3,(H,72,85)(H,74,86)(H,76,91)(H,88,89)(H3,69,70,90)(H,71,75,84)/t42-,47+,48+,57+/m1/s1
• InChIKey: SFGMLMQNIIGHDX-KQWWSWGMSA-N
• XLogP: 5.87
• TPSA: 418.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.86
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (CID 88899396) is (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCCC[C@H](N)C(=O)O)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(O)cc4)ncc3[nH]2)cc1.

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

The InChIKey is SFGMLMQNIIGHDX-KQWWSWGMSA-N. The full InChI is InChI=1S/C66H76ClN13O17/c1-38(2)57(76-64(91)95-30-29-94-28-27-79-54(82)21-22-55(79)83)60(86)74-48(12-8-23-70-63(69)90)59(85)72-43-17-13-39(14-18-43)37-96-65(92)77(3)25-26-78(24-7-6-11-47(68)62(88)89)66(93)97-52-33-51-56(46-10-5-4-9-45(46)52)42(34-67)36-80(51)61(87)49-31-41-32-53(71-35-50(41)73-49)75-58(84)40-15-19-44(81)20-16-40/h4-5,9-10,13-22,31-33,35,38,42,47-48,57,73,81H,6-8,11-12,23-30,34,36-37,68H2,1-3H3,(H,72,85)(H,74,86)(H,76,91)(H,88,89)(H3,69,70,90)(H,71,75,84)/t42-,47+,48+,57+/m1/s1.

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

(2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid has a molecular weight of 1358.86 g/mol, XLogP of 5.87, 32 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 88899396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).