[1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate

C47H49Cl2N5O8 — CID 138463776

About [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate

[1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 138463776) has the molecular formula C47H49Cl2N5O8 and a molecular weight of 882.84 g/mol. Its IUPAC name is [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 138463776
• Molecular Formula: C47H49Cl2N5O8
• Molecular Weight: 882.84 g/mol
• Exact Mass: 881.30
• IUPAC Name: [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)C(/C=C/Cl)CN2C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C47H49Cl2N5O8/c1-50(40(56)15-4-3-9-22-52-43(59)18-19-44(52)60)23-24-51(2)47(61)62-39-26-37-45(35-14-8-6-12-33(35)39)30(20-21-48)28-53(37)41(57)16-10-17-42(58)54-29-31(27-49)46-34-13-7-5-11-32(34)38(55)25-36(46)54/h5-8,11-14,18-21,25-26,30-31,55H,3-4,9-10,15-17,22-24,27-29H2,1-2H3/b21-20+/t30?,31-/m1/s1
• InChIKey: VUMRVQCNOAFQBE-AOWXEBFWSA-N
• XLogP: 7.80
• TPSA: 148.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.84
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate (CID 138463776) is [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)C(/C=C/Cl)CN2C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is VUMRVQCNOAFQBE-AOWXEBFWSA-N. The full InChI is InChI=1S/C47H49Cl2N5O8/c1-50(40(56)15-4-3-9-22-52-43(59)18-19-44(52)60)23-24-51(2)47(61)62-39-26-37-45(35-14-8-6-12-33(35)39)30(20-21-48)28-53(37)41(57)16-10-17-42(58)54-29-31(27-49)46-34-13-7-5-11-32(34)38(55)25-36(46)54/h5-8,11-14,18-21,25-26,30-31,55H,3-4,9-10,15-17,22-24,27-29H2,1-2H3/b21-20+/t30?,31-/m1/s1.

What are the key properties of [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate?

[1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 882.84 g/mol, XLogP of 7.80, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 138463776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).