methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C51H64F2N8O6 — CID 129192749

About methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 129192749) has the molecular formula C51H64F2N8O6 and a molecular weight of 923.12 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 129192749
• Molecular Formula: C51H64F2N8O6
• Molecular Weight: 923.12 g/mol
• Exact Mass: 922.49
• IUPAC Name: methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H64F2N8O6/c1-27(2)31(24-44(62)66-8)48(63)59-20-10-12-42(59)46-54-36-22-32(34(52)25-38(36)56-46)40-18-19-41(61(40)30-16-14-29(15-17-30)51(5,6)7)33-23-37-39(26-35(33)53)57-47(55-37)43-13-11-21-60(43)49(64)45(28(3)4)58-50(65)67-9/h14-17,22-23,25-28,31,40-43,45H,10-13,18-21,24H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)/t31-,40-,41+,42-,43-,45-/m0/s1
• InChIKey: UOGXWNSXHBDHSK-CSDSALKGSA-N
• XLogP: 9.64
• TPSA: 165.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.12
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 129192749) is methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is UOGXWNSXHBDHSK-CSDSALKGSA-N. The full InChI is InChI=1S/C51H64F2N8O6/c1-27(2)31(24-44(62)66-8)48(63)59-20-10-12-42(59)46-54-36-22-32(34(52)25-38(36)56-46)40-18-19-41(61(40)30-16-14-29(15-17-30)51(5,6)7)33-23-37-39(26-35(33)53)57-47(55-37)43-13-11-21-60(43)49(64)45(28(3)4)58-50(65)67-9/h14-17,22-23,25-28,31,40-43,45H,10-13,18-21,24H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)/t31-,40-,41+,42-,43-,45-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 923.12 g/mol, XLogP of 9.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[6-[(2S,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 129192749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).