methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate

C47H57FN8O8 — CID 59616789

About methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 59616789) has the molecular formula C47H57FN8O8 and a molecular weight of 881.02 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 59616789
• Molecular Formula: C47H57FN8O8
• Molecular Weight: 881.02 g/mol
• Exact Mass: 880.43
• IUPAC Name: methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@@H](O)C[C@H]1c1nc2ccc(C3CCC(c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C47H57FN8O8/c1-24(2)32(21-41(59)63-5)45(60)54-22-30(57)19-39(54)43-49-33-13-7-26(17-35(33)51-43)37-15-16-38(56(37)29-11-9-28(48)10-12-29)27-8-14-34-36(18-27)52-44(50-34)40-20-31(58)23-55(40)46(61)42(25(3)4)53-47(62)64-6/h7-14,17-18,24-25,30-32,37-40,42,57-58H,15-16,19-23H2,1-6H3,(H,49,51)(H,50,52)(H,53,62)/t30-,31-,32-,37?,38?,39-,40-,42-/m0/s1
• InChIKey: OKAWOFXADVBFQZ-IQEVJDPRSA-N
• XLogP: 6.15
• TPSA: 206.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.02
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate (CID 59616789) is methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](O)C[C@H]1c1nc2ccc(C3CCC(c4ccc5nc([C@@H]6C[C@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is OKAWOFXADVBFQZ-IQEVJDPRSA-N. The full InChI is InChI=1S/C47H57FN8O8/c1-24(2)32(21-41(59)63-5)45(60)54-22-30(57)19-39(54)43-49-33-13-7-26(17-35(33)51-43)37-15-16-38(56(37)29-11-9-28(48)10-12-29)27-8-14-34-36(18-27)52-44(50-34)40-20-31(58)23-55(40)46(61)42(25(3)4)53-47(62)64-6/h7-14,17-18,24-25,30-32,37-40,42,57-58H,15-16,19-23H2,1-6H3,(H,49,51)(H,50,52)(H,53,62)/t30-,31-,32-,37?,38?,39-,40-,42-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 881.02 g/mol, XLogP of 6.15, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4S)-2-[6-[1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 59616789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).