methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H50N8O6S — CID 77335397

About methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 77335397) has the molecular formula C48H50N8O6S and a molecular weight of 867.05 g/mol. Its IUPAC name is methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 77335397
• Molecular Formula: C48H50N8O6S
• Molecular Weight: 867.05 g/mol
• Exact Mass: 866.36
• IUPAC Name: methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(SC)CC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H50N8O6S/c1-26(2)39(53-47(59)61-3)45(57)55-21-9-12-37(55)43-49-35-19-15-30-22-28(13-17-33(30)41(35)51-43)29-14-18-34-31(23-29)16-20-36-42(34)52-44(50-36)38-24-32(63-5)25-56(38)46(58)40(54-48(60)62-4)27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,26,32,37-40H,9,12,21,24-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)
• InChIKey: BOMJSBFKHZROGI-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.05
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 77335397) is methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CC(SC)CC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is BOMJSBFKHZROGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8O6S/c1-26(2)39(53-47(59)61-3)45(57)55-21-9-12-37(55)43-49-35-19-15-30-22-28(13-17-33(30)41(35)51-43)29-14-18-34-31(23-29)16-20-36-42(34)52-44(50-36)38-24-32(63-5)25-56(38)46(58)40(54-48(60)62-4)27-10-7-6-8-11-27/h6-8,10-11,13-20,22-23,26,32,37-40H,9,12,21,24-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60).

What are the key properties of methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 867.05 g/mol, XLogP of 8.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 77335397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).