methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H54FN7O7 — CID 129125863

About methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129125863) has the molecular formula C45H54FN7O7 and a molecular weight of 823.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129125863
• Molecular Formula: C45H54FN7O7
• Molecular Weight: 823.97 g/mol
• Exact Mass: 823.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)ccc1-2)C(C)C
• InChI: InChI=1S/C45H54FN7O7/c1-23(2)37(50-43(57)59-7)41(55)52-17-9-10-35(52)39-48-33-16-12-26(19-34(33)49-39)25-11-14-29-30-15-13-28(21-32(30)45(5,6)31(29)18-25)47-40(54)36-20-27(46)22-53(36)42(56)38(24(3)4)51-44(58)60-8/h11-16,18-19,21,23-24,27,35-38H,9-10,17,20,22H2,1-8H3,(H,47,54)(H,48,49)(H,50,57)(H,51,58)/t27-,35-,36-,37-,38-/m0/s1
• InChIKey: DFEDCGQHJGIRNS-VTQKQFIDSA-N
• XLogP: 6.84
• TPSA: 175.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.97
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129125863) is methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DFEDCGQHJGIRNS-VTQKQFIDSA-N. The full InChI is InChI=1S/C45H54FN7O7/c1-23(2)37(50-43(57)59-7)41(55)52-17-9-10-35(52)39-48-33-16-12-26(19-34(33)49-39)25-11-14-29-30-15-13-28(21-32(30)45(5,6)31(29)18-25)47-40(54)36-20-27(46)22-53(36)42(56)38(24(3)4)51-44(58)60-8/h11-16,18-19,21,23-24,27,35-38H,9-10,17,20,22H2,1-8H3,(H,47,54)(H,48,49)(H,50,57)(H,51,58)/t27-,35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 823.97 g/mol, XLogP of 6.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[7-[[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-9,9-dimethylfluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129125863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).