[(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid

C79H98Cl2N9O21PS — CID 161215818

About [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid

[(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid (PubChem CID 161215818) has the molecular formula C79H98Cl2N9O21PS and a molecular weight of 1643.64 g/mol. Its IUPAC name is [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid
• PubChem CID: 161215818
• Molecular Formula: C79H98Cl2N9O21PS
• Molecular Weight: 1643.64 g/mol
• Exact Mass: 1641.57
• IUPAC Name: [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid
• SMILES: CCN(CCN(CC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(C)(=O)O)c2ccccc32)s1)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/C79H98Cl2N9O21PS/c1-6-86(28-29-87(7-2)79(100)110-64-44-61-71(59-16-10-8-14-57(59)64)54(46-80)48-89(61)75(96)66-22-23-67(113-66)76(97)90-49-55(47-81)72-60-17-11-9-15-58(60)65(45-62(72)90)111-112(5,101)102)78(99)109-50-52-18-20-56(21-19-52)84-74(95)53(13-12-27-83-77(82)98)43-63(91)73(51(3)4)85-68(92)26-31-103-33-35-105-37-39-107-41-42-108-40-38-106-36-34-104-32-30-88-69(93)24-25-70(88)94/h8-11,14-25,44-45,51,53-55,73H,6-7,12-13,26-43,46-50H2,1-5H3,(H,84,95)(H,85,92)(H,101,102)(H3,82,83,98)/t53-,54-,55-,73+/m1/s1
• InChIKey: QRHJHYUGGDCGBD-PYLNQIRBSA-N
• XLogP: 10.21
• TPSA: 369.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.64
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	5
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)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid?

The IUPAC name of [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid (CID 161215818) is [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid?

The canonical SMILES for [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid is CCN(CCN(CC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(C)(=O)O)c2ccccc32)s1)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)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid?

The InChIKey is QRHJHYUGGDCGBD-PYLNQIRBSA-N. The full InChI is InChI=1S/C79H98Cl2N9O21PS/c1-6-86(28-29-87(7-2)79(100)110-64-44-61-71(59-16-10-8-14-57(59)64)54(46-80)48-89(61)75(96)66-22-23-67(113-66)76(97)90-49-55(47-81)72-60-17-11-9-15-58(60)65(45-62(72)90)111-112(5,101)102)78(99)109-50-52-18-20-56(21-19-52)84-74(95)53(13-12-27-83-77(82)98)43-63(91)73(51(3)4)85-68(92)26-31-103-33-35-105-37-39-107-41-42-108-40-38-106-36-34-104-32-30-88-69(93)24-25-70(88)94/h8-11,14-25,44-45,51,53-55,73H,6-7,12-13,26-43,46-50H2,1-5H3,(H,84,95)(H,85,92)(H,101,102)(H3,82,83,98)/t53-,54-,55-,73+/m1/s1.

What are the key properties of [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid?

[(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid has a molecular weight of 1643.64 g/mol, XLogP of 10.21, 46 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[(1S)-5-[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-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 161215818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).