[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate

C76H93Cl2N8O23PS — CID 118254354

About [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 118254354) has the molecular formula C76H93Cl2N8O23PS and a molecular weight of 1620.56 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 118254354
• Molecular Formula: C76H93Cl2N8O23PS
• Molecular Weight: 1620.56 g/mol
• Exact Mass: 1618.52
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(CCN(CCOC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1)C(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)[C@@H](C)C(N)=O)cc1
• InChI: InChI=1S/C76H93Cl2N8O23PS/c1-49(2)70(80-65(87)22-28-101-32-34-103-36-38-105-40-41-106-39-37-104-35-33-102-31-27-83-66(88)20-21-67(83)89)74(93)86(50(3)71(79)90)54-16-14-51(15-17-54)48-107-75(94)81(25-29-99-4)23-24-82(26-30-100-5)76(95)108-61-42-59-68(57-12-8-6-10-55(57)61)52(44-77)46-84(59)72(91)63-18-19-64(111-63)73(92)85-47-53(45-78)69-58-13-9-7-11-56(58)62(43-60(69)85)109-110(96,97)98/h6-21,42-43,49-50,52-53,70H,22-41,44-48H2,1-5H3,(H2,79,90)(H,80,87)(H2,96,97,98)/t50-,52+,53+,70-/m0/s1
• InChIKey: MXHJIXZRMOKQKC-UBCOFQJQSA-N
• XLogP: 7.99
• TPSA: 370.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.56
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (CID 118254354) is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is COCCN(CCN(CCOC)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1)C(=O)OCc1ccc(N(C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)[C@@H](C)C(N)=O)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is MXHJIXZRMOKQKC-UBCOFQJQSA-N. The full InChI is InChI=1S/C76H93Cl2N8O23PS/c1-49(2)70(80-65(87)22-28-101-32-34-103-36-38-105-40-41-106-39-37-104-35-33-102-31-27-83-66(88)20-21-67(83)89)74(93)86(50(3)71(79)90)54-16-14-51(15-17-54)48-107-75(94)81(25-29-99-4)23-24-82(26-30-100-5)76(95)108-61-42-59-68(57-12-8-6-10-55(57)61)52(44-77)46-84(59)72(91)63-18-19-64(111-63)73(92)85-47-53(45-78)69-58-13-9-7-11-56(58)62(43-60(69)85)109-110(96,97)98/h6-21,42-43,49-50,52-53,70H,22-41,44-48H2,1-5H3,(H2,79,90)(H,80,87)(H2,96,97,98)/t50-,52+,53+,70-/m0/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 1620.56 g/mol, XLogP of 7.99, 45 rotatable bonds, 4 hydrogen bond donors, and 22 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]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 118254354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).