methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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

C48H52N8O6S — CID 139299159

About methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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 139299159) has the molecular formula C48H52N8O6S and a molecular weight of 869.06 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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: 139299159
• Molecular Formula: C48H52N8O6S
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.37
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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)N[C@@H](C(=O)N1C[C@@H](SC)C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H52N8O6S/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/h6-8,10-11,13-20,22-23,26,32,37-40,47,53,59H,9,12,21,24-25H2,1-5H3,(H,49,51)(H,50,52)(H,54,60)/t32-,37-,38-,39-,40+,47?/m0/s1
• InChIKey: DOZWINQOPPNWSB-USGAKHJISA-N
• XLogP: 7.71
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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 139299159) is methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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)N[C@@H](C(=O)N1C[C@@H](SC)C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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 DOZWINQOPPNWSB-USGAKHJISA-N. The full InChI is InChI=1S/C48H52N8O6S/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/h6-8,10-11,13-20,22-23,26,32,37-40,47,53,59H,9,12,21,24-25H2,1-5H3,(H,49,51)(H,50,52)(H,54,60)/t32-,37-,38-,39-,40+,47?/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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 869.06 g/mol, XLogP of 7.71, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-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 139299159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).