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

C46H48N8O6 — CID 146518679

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

methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 146518679) has the molecular formula C46H48N8O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 146518679
• Molecular Formula: C46H48N8O6
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.37
• IUPAC Name: methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(CN(CCC)C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C46H48N8O6/c1-5-20-53(41(55)26-48-45(57)59-3)27-39-47-25-38(50-39)35-15-14-31-22-30(12-13-32(31)24-35)33-16-18-36-34(23-33)17-19-37-43(36)51-40(49-37)28-54(21-6-2)44(56)42(52-46(58)60-4)29-10-8-7-9-11-29/h7-19,22-25,42H,5-6,20-21,26-28H2,1-4H3,(H,47,50)(H,48,57)(H,49,51)(H,52,58)/t42-/m1/s1
• InChIKey: BRYWARDAZQSOIW-HUESYALOSA-N
• XLogP: 7.86
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 146518679) is methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(CN(CCC)C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2)[nH]1)C(=O)CNC(=O)OC.

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

The InChIKey is BRYWARDAZQSOIW-HUESYALOSA-N. The full InChI is InChI=1S/C46H48N8O6/c1-5-20-53(41(55)26-48-45(57)59-3)27-39-47-25-38(50-39)35-15-14-31-22-30(12-13-32(31)24-35)33-16-18-36-34(23-33)17-19-37-43(36)51-40(49-37)28-54(21-6-2)44(56)42(52-46(58)60-4)29-10-8-7-9-11-29/h7-19,22-25,42H,5-6,20-21,26-28H2,1-4H3,(H,47,50)(H,48,57)(H,49,51)(H,52,58)/t42-/m1/s1.

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

methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 808.94 g/mol, XLogP of 7.86, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 146518679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).