methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C55H67F2N7O6 — CID 137410852

About methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 137410852) has the molecular formula C55H67F2N7O6 and a molecular weight of 960.18 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 137410852
• Molecular Formula: C55H67F2N7O6
• Molecular Weight: 960.18 g/mol
• Exact Mass: 959.51
• IUPAC Name: methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(C4C[C@H]5CC[C@H]5C4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C55H67F2N7O6/c1-29(2)37(27-49(65)69-5)54(67)62-19-7-9-47(62)52-58-41-15-13-33(23-43(41)60-52)45-17-18-46(64(45)36-25-39(56)51(40(57)26-36)35-21-31-11-12-32(31)22-35)34-14-16-42-44(24-34)61-53(59-42)48-10-8-20-63(48)55(68)38(30(3)4)28-50(66)70-6/h13-16,23-26,29-32,35,37-38,45-48H,7-12,17-22,27-28H2,1-6H3,(H,58,60)(H,59,61)/t31-,32+,35?,37-,38-,45+,46+,47-,48-/m0/s1
• InChIKey: HIGMYCXNPCTUOJ-AYMXPETJSA-N
• XLogP: 10.70
• TPSA: 153.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.18
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 137410852) is methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(C4C[C@H]5CC[C@H]5C4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is HIGMYCXNPCTUOJ-AYMXPETJSA-N. The full InChI is InChI=1S/C55H67F2N7O6/c1-29(2)37(27-49(65)69-5)54(67)62-19-7-9-47(62)52-58-41-15-13-33(23-43(41)60-52)45-17-18-46(64(45)36-25-39(56)51(40(57)26-36)35-21-31-11-12-32(31)22-35)34-14-16-42-44(24-34)61-53(59-42)48-10-8-20-63(48)55(68)38(30(3)4)28-50(66)70-6/h13-16,23-26,29-32,35,37-38,45-48H,7-12,17-22,27-28H2,1-6H3,(H,58,60)(H,59,61)/t31-,32+,35?,37-,38-,45+,46+,47-,48-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 960.18 g/mol, XLogP of 10.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 137410852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).