[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate

C78H96Cl2N9O23P — CID 161391094

About [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate (PubChem CID 161391094) has the molecular formula C78H96Cl2N9O23P and a molecular weight of 1629.55 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate
• PubChem CID: 161391094
• Molecular Formula: C78H96Cl2N9O23P
• Molecular Weight: 1629.55 g/mol
• Exact Mass: 1627.57
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCN(CC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)o1)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C78H96Cl2N9O23P/c1-5-85(27-28-86(6-2)78(99)111-65-43-60-70(58-15-9-7-13-56(58)65)53(45-79)47-88(60)74(95)63-21-22-64(110-63)75(96)89-48-54(46-80)71-59-16-10-8-14-57(59)66(44-61(71)89)112-113(100,101)102)77(98)109-49-51-17-19-55(20-18-51)83-73(94)52(12-11-26-82-76(81)97)42-62(90)72(50(3)4)84-67(91)25-30-103-32-34-105-36-38-107-40-41-108-39-37-106-35-33-104-31-29-87-68(92)23-24-69(87)93/h7-10,13-24,43-44,50,52-54,72H,5-6,11-12,25-42,45-49H2,1-4H3,(H,83,94)(H,84,91)(H3,81,82,97)(H2,100,101,102)/t52-,53-,54-,72+/m1/s1
• InChIKey: VSZMTILJURVWAU-QCPJVWDUSA-N
• XLogP: 9.02
• TPSA: 402.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.55
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate (CID 161391094) is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate is CCN(CCN(CC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)o1)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

The InChIKey is VSZMTILJURVWAU-QCPJVWDUSA-N. The full InChI is InChI=1S/C78H96Cl2N9O23P/c1-5-85(27-28-86(6-2)78(99)111-65-43-60-70(58-15-9-7-13-56(58)65)53(45-79)47-88(60)74(95)63-21-22-64(110-63)75(96)89-48-54(46-80)71-59-16-10-8-14-57(59)66(44-61(71)89)112-113(100,101)102)77(98)109-49-51-17-19-55(20-18-51)83-73(94)52(12-11-26-82-76(81)97)42-62(90)72(50(3)4)84-67(91)25-30-103-32-34-105-36-38-107-40-41-108-39-37-106-35-33-104-31-29-87-68(92)23-24-69(87)93/h7-10,13-24,43-44,50,52-54,72H,5-6,11-12,25-42,45-49H2,1-4H3,(H,83,94)(H,84,91)(H3,81,82,97)(H2,100,101,102)/t52-,53-,54-,72+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate has a molecular weight of 1629.55 g/mol, XLogP of 9.02, 46 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 161391094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).