(2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

C71H86ClN13O18 — CID 129076534

About (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

(2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (PubChem CID 129076534) has the molecular formula C71H86ClN13O18 and a molecular weight of 1444.99 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]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-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• PubChem CID: 129076534
• Molecular Formula: C71H86ClN13O18
• Molecular Weight: 1444.99 g/mol
• Exact Mass: 1443.59
• IUPAC Name: (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]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)C3OC3OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(OC(C)CO)cc3)cnc2[nH]1
• InChI: InChI=1S/C71H86ClN13O18/c1-40(2)60(81-70(96)99-31-30-98-29-28-84-56(87)22-23-57(84)88)64(91)80-52(13-9-24-75-69(74)95)63(90)77-47-18-14-43(15-19-47)39-100-68-66(103-68)82(5)26-27-83(25-7-6-12-51(73)67(93)94)71(97)102-55-34-54-59(58-41(3)10-8-11-50(55)58)46(35-72)37-85(54)65(92)53-33-45-32-48(36-76-61(45)79-53)78-62(89)44-16-20-49(21-17-44)101-42(4)38-86/h8,10-11,14-23,32-34,36,40,42,46,51-52,60,66,68,86H,6-7,9,12-13,24-31,35,37-39,73H2,1-5H3,(H,76,79)(H,77,90)(H,78,89)(H,80,91)(H,81,96)(H,93,94)(H3,74,75,95)/t42?,46?,51-,52-,60-,66?,68?/m0/s1
• InChIKey: QNRYILYBNONTTC-ODFXJZDZSA-N
• XLogP: 5.80
• TPSA: 423.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.99
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]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-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (CID 129076534) is (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]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-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]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-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]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)C3OC3OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(OC(C)CO)cc3)cnc2[nH]1.

What is the InChIKey of (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The InChIKey is QNRYILYBNONTTC-ODFXJZDZSA-N. The full InChI is InChI=1S/C71H86ClN13O18/c1-40(2)60(81-70(96)99-31-30-98-29-28-84-56(87)22-23-57(84)88)64(91)80-52(13-9-24-75-69(74)95)63(90)77-47-18-14-43(15-19-47)39-100-68-66(103-68)82(5)26-27-83(25-7-6-12-51(73)67(93)94)71(97)102-55-34-54-59(58-41(3)10-8-11-50(55)58)46(35-72)37-85(54)65(92)53-33-45-32-48(36-76-61(45)79-53)78-62(89)44-16-20-49(21-17-44)101-42(4)38-86/h8,10-11,14-23,32-34,36,40,42,46,51-52,60,66,68,86H,6-7,9,12-13,24-31,35,37-39,73H2,1-5H3,(H,76,79)(H,77,90)(H,78,89)(H,80,91)(H,81,96)(H,93,94)(H3,74,75,95)/t42?,46?,51-,52-,60-,66?,68?/m0/s1.

What are the key properties of (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

(2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid has a molecular weight of 1444.99 g/mol, XLogP of 5.80, 37 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[2-[[3-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]oxiran-2-yl]-methylamino]ethyl-[[1-(chloromethyl)-3-[5-[[4-(1-hydroxypropan-2-yloxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 129076534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).