4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid

C61H79ClN12O17S2 — CID 147254261

About 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid

4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid (PubChem CID 147254261) has the molecular formula C61H79ClN12O17S2 and a molecular weight of 1351.96 g/mol. Its IUPAC name is 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid
• PubChem CID: 147254261
• Molecular Formula: C61H79ClN12O17S2
• Molecular Weight: 1351.96 g/mol
• Exact Mass: 1350.48
• IUPAC Name: 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid
• SMILES: COc1cc2[nH]cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCSSC[C@H](NC(=O)[C@H](COC=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](COC=O)CC(=O)CCCCn3cc(CCCC(=O)O)nn3)OC=O)c3ccccc43)c2cc1OCCN(C)C
• InChI: InChI=1S/C61H79ClN12O17S2/c1-71(2)19-21-89-53-25-45-46(29-66-48(45)26-52(53)86-4)59(84)74-30-40(28-62)56-44-14-6-5-13-43(44)51(27-49(56)74)91-61(85)72(3)20-22-92-93-34-54(90-37-77)68-58(83)39(33-88-36-76)24-50(79)47(15-10-17-65-60(63)64)67-57(82)38(32-87-35-75)23-42(78)12-7-8-18-73-31-41(69-70-73)11-9-16-55(80)81/h5-6,13-14,25-27,29,31,35-40,47,54,66H,7-12,15-24,28,30,32-34H2,1-4H3,(H,67,82)(H,68,83)(H,80,81)(H4,63,64,65)/t38-,39-,40+,47-,54+/m0/s1
• InChIKey: CNGZLKAJKPJVNN-IRKRNBEMSA-N
• XLogP: 4.58
• TPSA: 390.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.96
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid?

The IUPAC name of 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid (CID 147254261) is 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid.

What is the SMILES notation for 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid?

The canonical SMILES for 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid is COc1cc2[nH]cc(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCSSC[C@H](NC(=O)[C@H](COC=O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](COC=O)CC(=O)CCCCn3cc(CCCC(=O)O)nn3)OC=O)c3ccccc43)c2cc1OCCN(C)C.

What is the InChIKey of 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid?

The InChIKey is CNGZLKAJKPJVNN-IRKRNBEMSA-N. The full InChI is InChI=1S/C61H79ClN12O17S2/c1-71(2)19-21-89-53-25-45-46(29-66-48(45)26-52(53)86-4)59(84)74-30-40(28-62)56-44-14-6-5-13-43(44)51(27-49(56)74)91-61(85)72(3)20-22-92-93-34-54(90-37-77)68-58(83)39(33-88-36-76)24-50(79)47(15-10-17-65-60(63)64)67-57(82)38(32-87-35-75)23-42(78)12-7-8-18-73-31-41(69-70-73)11-9-16-55(80)81/h5-6,13-14,25-27,29,31,35-40,47,54,66H,7-12,15-24,28,30,32-34H2,1-4H3,(H,67,82)(H,68,83)(H,80,81)(H4,63,64,65)/t38-,39-,40+,47-,54+/m0/s1.

What are the key properties of 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid?

4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid has a molecular weight of 1351.96 g/mol, XLogP of 4.58, 44 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(7S)-8-[[(4S,7S)-8-[[(1R)-2-[2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 147254261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).