methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate

C45H47N9O6 — CID 129108294

About methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate

methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate (PubChem CID 129108294) has the molecular formula C45H47N9O6 and a molecular weight of 809.93 g/mol. Its IUPAC name is methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate
• PubChem CID: 129108294
• Molecular Formula: C45H47N9O6
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.36
• IUPAC Name: methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate
• SMILES: CCCN(Cc1nc2c(ccc3cc(-c4ccc5cc(-c6cnc(CN(CCC)C(=O)C(NC(=O)OC)c7cccnc7)[nH]6)ccc5c4)ccc32)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C45H47N9O6/c1-5-18-53(40(55)25-48-44(57)59-3)27-39-49-36-16-14-32-21-31(13-15-35(32)42(36)51-39)28-9-10-30-22-33(12-11-29(30)20-28)37-24-47-38(50-37)26-54(19-6-2)43(56)41(52-45(58)60-4)34-8-7-17-46-23-34/h7-17,20-24,41H,5-6,18-19,25-27H2,1-4H3,(H,47,50)(H,48,57)(H,49,51)(H,52,58)
• InChIKey: VCOKCFAEDGVCHW-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate (CID 129108294) is methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate is CCCN(Cc1nc2c(ccc3cc(-c4ccc5cc(-c6cnc(CN(CCC)C(=O)C(NC(=O)OC)c7cccnc7)[nH]6)ccc5c4)ccc32)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate?

The InChIKey is VCOKCFAEDGVCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N9O6/c1-5-18-53(40(55)25-48-44(57)59-3)27-39-49-36-16-14-32-21-31(13-15-35(32)42(36)51-39)28-9-10-30-22-33(12-11-29(30)20-28)37-24-47-38(50-37)26-54(19-6-2)43(56)41(52-45(58)60-4)34-8-7-17-46-23-34/h7-17,20-24,41H,5-6,18-19,25-27H2,1-4H3,(H,47,50)(H,48,57)(H,49,51)(H,52,58).

What are the key properties of methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate?

methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate has a molecular weight of 809.93 g/mol, XLogP of 7.25, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 129108294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).