methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C51H52N8O6 — CID 134270121

About methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134270121) has the molecular formula C51H52N8O6 and a molecular weight of 873.03 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134270121
• Molecular Formula: C51H52N8O6
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.40
• IUPAC Name: methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7[C@H]8CC[C@H](C8)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C51H52N8O6/c1-28(2)42(56-50(62)64-3)48(60)58-22-8-11-41(58)46-52-27-40(54-46)35-15-14-31-23-30(12-13-32(31)25-35)33-17-20-38-34(24-33)18-21-39-44(38)55-47(53-39)45-36-16-19-37(26-36)59(45)49(61)43(57-51(63)65-4)29-9-6-5-7-10-29/h5-7,9-10,12-15,17-18,20-21,23-25,27-28,36-37,41-43,45H,8,11,16,19,22,26H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t36-,37+,41?,42-,43+,45?/m0/s1
• InChIKey: ARJZSONFTLCDGI-GVDJZHACSA-N
• XLogP: 9.12
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 134270121) is methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7[C@H]8CC[C@H](C8)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ARJZSONFTLCDGI-GVDJZHACSA-N. The full InChI is InChI=1S/C51H52N8O6/c1-28(2)42(56-50(62)64-3)48(60)58-22-8-11-41(58)46-52-27-40(54-46)35-15-14-31-23-30(12-13-32(31)25-35)33-17-20-38-34(24-33)18-21-39-44(38)55-47(53-39)45-36-16-19-37(26-36)59(45)49(61)43(57-51(63)65-4)29-9-6-5-7-10-29/h5-7,9-10,12-15,17-18,20-21,23-25,27-28,36-37,41-43,45H,8,11,16,19,22,26H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t36-,37+,41?,42-,43+,45?/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 873.03 g/mol, XLogP of 9.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134270121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).