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

C74H100Cl2N9O20PS — CID 123296362

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

[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 123296362) has the molecular formula C74H100Cl2N9O20PS and a molecular weight of 1569.60 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 123296362
• Molecular Formula: C74H100Cl2N9O20PS
• Molecular Weight: 1569.60 g/mol
• Exact Mass: 1567.59
• IUPAC Name: [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(CCN(CCOC)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1)C(=O)OCc1ccc(NCC(CCCN)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(C)C)cc1
• InChI: InChI=1S/C74H100Cl2N9O20PS/c1-50(2)69(81-66(86)21-28-97-32-34-99-36-38-101-40-41-102-39-37-100-35-33-98-29-23-78)70(87)80-55(10-9-22-77)46-79-54-17-15-51(16-18-54)49-103-73(90)82(26-30-95-3)24-25-83(27-31-96-4)74(91)104-62-42-60-67(58-13-7-5-11-56(58)62)52(44-75)47-84(60)71(88)64-19-20-65(107-64)72(89)85-48-53(45-76)68-59-14-8-6-12-57(59)63(43-61(68)85)105-106(92,93)94/h5-8,11-20,42-43,50,52-53,55,69,79H,9-10,21-41,44-49,77-78H2,1-4H3,(H,80,87)(H,81,86)(H2,92,93,94)
• InChIKey: VSSOCQOQKDBGEC-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 362.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.60
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

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

The IUPAC name of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (CID 123296362) is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate.

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

The canonical SMILES for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is COCCN(CCN(CCOC)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1)C(=O)OCc1ccc(NCC(CCCN)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(C)C)cc1.

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

The InChIKey is VSSOCQOQKDBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H100Cl2N9O20PS/c1-50(2)69(81-66(86)21-28-97-32-34-99-36-38-101-40-41-102-39-37-100-35-33-98-29-23-78)70(87)80-55(10-9-22-77)46-79-54-17-15-51(16-18-54)49-103-73(90)82(26-30-95-3)24-25-83(27-31-96-4)74(91)104-62-42-60-67(58-13-7-5-11-56(58)62)52(44-75)47-84(60)71(88)64-19-20-65(107-64)72(89)85-48-53(45-76)68-59-14-8-6-12-57(59)63(43-61(68)85)105-106(92,93)94/h5-8,11-20,42-43,50,52-53,55,69,79H,9-10,21-41,44-49,77-78H2,1-4H3,(H,80,87)(H,81,86)(H2,92,93,94).

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

[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 1569.60 g/mol, XLogP of 8.45, 48 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 123296362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).