[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate

C63H71ClN12O16 — CID 122490939

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate (PubChem CID 122490939) has the molecular formula C63H71ClN12O16 and a molecular weight of 1287.78 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate
• PubChem CID: 122490939
• Molecular Formula: C63H71ClN12O16
• Molecular Weight: 1287.78 g/mol
• Exact Mass: 1286.48
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1cccc2c(OC(=O)NCCN(C)C(=O)OCc3ccc(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@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(OCCO)cc3)cnc2[nH]1
• InChI: InChI=1S/C63H71ClN12O16/c1-36(2)54(73-62(86)90-28-27-88-25-23-75-50(78)18-19-51(75)79)58(82)72-46(9-6-20-66-60(65)84)57(81)69-42-14-10-38(11-15-42)35-91-63(87)74(4)22-21-67-61(85)92-49-31-48-53(52-37(3)7-5-8-45(49)52)41(32-64)34-76(48)59(83)47-30-40-29-43(33-68-55(40)71-47)70-56(80)39-12-16-44(17-13-39)89-26-24-77/h5,7-8,10-19,29-31,33,36,41,46,54,77H,6,9,20-28,32,34-35H2,1-4H3,(H,67,85)(H,68,71)(H,69,81)(H,70,80)(H,72,82)(H,73,86)(H3,65,66,84)/t41-,46+,54+/m1/s1
• InChIKey: ZRRUQWNWXYMPNE-VIKDPJBESA-N
• XLogP: 5.55
• TPSA: 373.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1287.78
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate (CID 122490939) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate is Cc1cccc2c(OC(=O)NCCN(C)C(=O)OCc3ccc(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@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(OCCO)cc3)cnc2[nH]1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate?

The InChIKey is ZRRUQWNWXYMPNE-VIKDPJBESA-N. The full InChI is InChI=1S/C63H71ClN12O16/c1-36(2)54(73-62(86)90-28-27-88-25-23-75-50(78)18-19-51(75)79)58(82)72-46(9-6-20-66-60(65)84)57(81)69-42-14-10-38(11-15-42)35-91-63(87)74(4)22-21-67-61(85)92-49-31-48-53(52-37(3)7-5-8-45(49)52)41(32-64)34-76(48)59(83)47-30-40-29-43(33-68-55(40)71-47)70-56(80)39-12-16-44(17-13-39)89-26-24-77/h5,7-8,10-19,29-31,33,36,41,46,54,77H,6,9,20-28,32,34-35H2,1-4H3,(H,67,85)(H,68,71)(H,69,81)(H,70,80)(H,72,82)(H,73,86)(H3,65,66,84)/t41-,46+,54+/m1/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate has a molecular weight of 1287.78 g/mol, XLogP of 5.55, 29 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[5-[[4-(2-hydroxyethoxy)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 122490939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).