methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H44N8O6S — CID 53241799

About methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 53241799) has the molecular formula C48H44N8O6S and a molecular weight of 861.00 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 53241799
• Molecular Formula: C48H44N8O6S
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.31
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc6c5s4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H44N8O6S/c1-61-47(59)53-38(27-11-5-3-6-12-27)45(57)55-23-9-15-35(55)43-49-33-21-18-29-25-30(17-20-32(29)40(33)51-43)37-26-31-19-22-34-41(42(31)63-37)52-44(50-34)36-16-10-24-56(36)46(58)39(54-48(60)62-2)28-13-7-4-8-14-28/h3-8,11-14,17-22,25-26,35-36,38-39H,9-10,15-16,23-24H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t35-,36-,38+,39+/m0/s1
• InChIKey: VPQJIUVWVJVFMV-AOGKYIGRSA-N
• XLogP: 9.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 53241799) is methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc6c5s4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VPQJIUVWVJVFMV-AOGKYIGRSA-N. The full InChI is InChI=1S/C48H44N8O6S/c1-61-47(59)53-38(27-11-5-3-6-12-27)45(57)55-23-9-15-35(55)43-49-33-21-18-29-25-30(17-20-32(29)40(33)51-43)37-26-31-19-22-34-41(42(31)63-37)52-44(50-34)36-16-10-24-56(36)46(58)39(54-48(60)62-2)28-13-7-4-8-14-28/h3-8,11-14,17-22,25-26,35-36,38-39H,9-10,15-16,23-24H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t35-,36-,38+,39+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 861.00 g/mol, XLogP of 9.00, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 53241799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).