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]oxycarbonyloxy]ethyldisulfanyl]-1-formyloxyethyl]amino]-1-(diaminomethylideneamino)-7-(formyloxymethyl)-5,8-dioxooctan-4-yl]amino]-7-(formyloxymethyl)-5,8-dioxooctyl]triazol-4-yl]butanoic acid

C60H76ClN11O18S2 — CID 158199370

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]oxycarbonyloxy]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]oxycarbonyloxy]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 158199370) has the molecular formula C60H76ClN11O18S2 and a molecular weight of 1338.91 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]oxycarbonyloxy]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]oxycarbonyloxy]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: 158199370
• Molecular Formula: C60H76ClN11O18S2
• Molecular Weight: 1338.91 g/mol
• Exact Mass: 1337.45
• 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]oxycarbonyloxy]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)OCCSSC[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/C60H76ClN11O18S2/c1-70(2)18-19-87-52-24-44-45(28-65-47(44)25-51(52)84-3)58(82)72-29-39(27-61)55-43-13-5-4-12-42(43)50(26-48(55)72)90-60(83)88-20-21-91-92-33-53(89-36-75)67-57(81)38(32-86-35-74)23-49(77)46(14-9-16-64-59(62)63)66-56(80)37(31-85-34-73)22-41(76)11-6-7-17-71-30-40(68-69-71)10-8-15-54(78)79/h4-5,12-13,24-26,28,30,34-39,46,53,65H,6-11,14-23,27,29,31-33H2,1-3H3,(H,66,80)(H,67,81)(H,78,79)(H4,62,63,64)/t37-,38-,39+,46-,53+/m0/s1
• InChIKey: GASYHFOKKLTFQH-HWWNGAOISA-N
• XLogP: 4.67
• TPSA: 396.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.91
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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]oxycarbonyloxy]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]oxycarbonyloxy]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 158199370) 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]oxycarbonyloxy]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]oxycarbonyloxy]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]oxycarbonyloxy]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)OCCSSC[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]oxycarbonyloxy]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 GASYHFOKKLTFQH-HWWNGAOISA-N. The full InChI is InChI=1S/C60H76ClN11O18S2/c1-70(2)18-19-87-52-24-44-45(28-65-47(44)25-51(52)84-3)58(82)72-29-39(27-61)55-43-13-5-4-12-42(43)50(26-48(55)72)90-60(83)88-20-21-91-92-33-53(89-36-75)67-57(81)38(32-86-35-74)23-49(77)46(14-9-16-64-59(62)63)66-56(80)37(31-85-34-73)22-41(76)11-6-7-17-71-30-40(68-69-71)10-8-15-54(78)79/h4-5,12-13,24-26,28,30,34-39,46,53,65H,6-11,14-23,27,29,31-33H2,1-3H3,(H,66,80)(H,67,81)(H,78,79)(H4,62,63,64)/t37-,38-,39+,46-,53+/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]oxycarbonyloxy]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]oxycarbonyloxy]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 1338.91 g/mol, XLogP of 4.67, 44 rotatable bonds, 6 hydrogen bond donors, and 24 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]oxycarbonyloxy]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 158199370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).