[1-(chloromethyl)-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

C46H49Cl2N5O8 — CID 118129565

About [1-(chloromethyl)-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-(chloromethyl)-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 118129565) has the molecular formula C46H49Cl2N5O8 and a molecular weight of 870.83 g/mol. Its IUPAC name is [1-(chloromethyl)-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-(chloromethyl)-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: 118129565
• Molecular Formula: C46H49Cl2N5O8
• Molecular Weight: 870.83 g/mol
• Exact Mass: 869.30
• IUPAC Name: [1-(chloromethyl)-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(CCl)CN2C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C46H49Cl2N5O8/c1-49(39(55)15-4-3-9-20-51-42(58)18-19-43(51)59)21-22-50(2)46(60)61-38-24-36-45(34-14-8-6-12-32(34)38)30(26-48)28-53(36)41(57)17-10-16-40(56)52-27-29(25-47)44-33-13-7-5-11-31(33)37(54)23-35(44)52/h5-8,11-14,18-19,23-24,29-30,54H,3-4,9-10,15-17,20-22,25-28H2,1-2H3/t29-,30?/m1/s1
• InChIKey: CBGYXRHIDCMWTM-IDCGIGBZSA-N
• XLogP: 7.28
• TPSA: 148.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.83
LogP ≤ 5	7.28
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-(chloromethyl)-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-(chloromethyl)-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 118129565) is [1-(chloromethyl)-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-(chloromethyl)-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-(chloromethyl)-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(CCl)CN2C(=O)CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)C(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of [1-(chloromethyl)-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 CBGYXRHIDCMWTM-IDCGIGBZSA-N. The full InChI is InChI=1S/C46H49Cl2N5O8/c1-49(39(55)15-4-3-9-20-51-42(58)18-19-43(51)59)21-22-50(2)46(60)61-38-24-36-45(34-14-8-6-12-32(34)38)30(26-48)28-53(36)41(57)17-10-16-40(56)52-27-29(25-47)44-33-13-7-5-11-31(33)37(54)23-35(44)52/h5-8,11-14,18-19,23-24,29-30,54H,3-4,9-10,15-17,20-22,25-28H2,1-2H3/t29-,30?/m1/s1.

What are the key properties of [1-(chloromethyl)-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-(chloromethyl)-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 870.83 g/mol, XLogP of 7.28, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-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 118129565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).