[(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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate

C72H93Cl2N8O21PS — CID 118254450

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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 118254450) has the molecular formula C72H93Cl2N8O21PS and a molecular weight of 1540.52 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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 118254450
• Molecular Formula: C72H93Cl2N8O21PS
• Molecular Weight: 1540.52 g/mol
• Exact Mass: 1538.53
• 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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)CCOCCOCCOCCOCCOCCOCCN)C(C)C)[C@@H](C)C(N)=O)cc1
• InChI: InChI=1S/C72H93Cl2N8O21PS/c1-47(2)66(77-63(83)20-26-95-30-32-97-34-36-99-38-39-100-37-35-98-33-31-96-27-21-75)70(87)82(48(3)67(76)84)52-16-14-49(15-17-52)46-101-71(88)78(24-28-93-4)22-23-79(25-29-94-5)72(89)102-59-40-57-64(55-12-8-6-10-53(55)59)50(42-73)44-80(57)68(85)61-18-19-62(105-61)69(86)81-45-51(43-74)65-56-13-9-7-11-54(56)60(41-58(65)81)103-104(90,91)92/h6-19,40-41,47-48,50-51,66H,20-39,42-46,75H2,1-5H3,(H2,76,84)(H,77,83)(H2,90,91,92)/t48-,50+,51+,66-/m0/s1
• InChIKey: XDAVFCYDWGWLTA-FFBPUSAISA-N
• XLogP: 8.02
• TPSA: 358.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.52
LogP ≤ 5	8.02
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'}

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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate (CID 118254450) 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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)CCOCCOCCOCCOCCOCCOCCN)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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is XDAVFCYDWGWLTA-FFBPUSAISA-N. The full InChI is InChI=1S/C72H93Cl2N8O21PS/c1-47(2)66(77-63(83)20-26-95-30-32-97-34-36-99-38-39-100-37-35-98-33-31-96-27-21-75)70(87)82(48(3)67(76)84)52-16-14-49(15-17-52)46-101-71(88)78(24-28-93-4)22-23-79(25-29-94-5)72(89)102-59-40-57-64(55-12-8-6-10-53(55)59)50(42-73)44-80(57)68(85)61-18-19-62(105-61)69(86)81-45-51(43-74)65-56-13-9-7-11-54(56)60(41-58(65)81)103-104(90,91)92/h6-19,40-41,47-48,50-51,66H,20-39,42-46,75H2,1-5H3,(H2,76,84)(H,77,83)(H2,90,91,92)/t48-,50+,51+,66-/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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]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)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 1540.52 g/mol, XLogP of 8.02, 44 rotatable bonds, 5 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]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 118254450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).