methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate

C45H55N7O6 — CID 157317123

About methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157317123) has the molecular formula C45H55N7O6 and a molecular weight of 789.98 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 157317123
• Molecular Formula: C45H55N7O6
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.42
• IUPAC Name: methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C45H55N7O6/c1-24(2)32(21-39(53)57-7)43(54)51-22-26(5)17-37(51)41-46-33-15-13-30(19-35(33)48-41)28-9-11-29(12-10-28)31-14-16-34-36(20-31)49-42(47-34)38-18-27(6)23-52(38)44(55)40(25(3)4)50-45(56)58-8/h9-16,19-20,24-27,32,37-38,40H,17-18,21-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)/t26-,27-,32-,37-,38-,40?/m0/s1
• InChIKey: BDSQNEACQBVRAU-PIIQYLNJSA-N
• XLogP: 7.81
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157317123) is methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is BDSQNEACQBVRAU-PIIQYLNJSA-N. The full InChI is InChI=1S/C45H55N7O6/c1-24(2)32(21-39(53)57-7)43(54)51-22-26(5)17-37(51)41-46-33-15-13-30(19-35(33)48-41)28-9-11-29(12-10-28)31-14-16-34-36(20-31)49-42(47-34)38-18-27(6)23-52(38)44(55)40(25(3)4)50-45(56)58-8/h9-16,19-20,24-27,32,37-38,40H,17-18,21-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)/t26-,27-,32-,37-,38-,40?/m0/s1.

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

methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 789.98 g/mol, XLogP of 7.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157317123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).