methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate

C42H51N7O4 — CID 71204816

About methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate

methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate (PubChem CID 71204816) has the molecular formula C42H51N7O4 and a molecular weight of 717.92 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate
• PubChem CID: 71204816
• Molecular Formula: C42H51N7O4
• Molecular Weight: 717.92 g/mol
• Exact Mass: 717.40
• IUPAC Name: methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate
• SMILES: COC(=O)CN[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H51N7O4/c1-24(2)26(5)41(51)48-19-7-9-35(48)39-44-31-17-15-29(21-33(31)46-39)27-11-13-28(14-12-27)30-16-18-32-34(22-30)47-40(45-32)36-10-8-20-49(36)42(52)38(25(3)4)43-23-37(50)53-6/h11-18,21-22,24-26,35-36,38,43H,7-10,19-20,23H2,1-6H3,(H,44,46)(H,45,47)/t26-,35-,36-,38-/m0/s1
• InChIKey: AXLGDDAMGTVIFD-NGFYLUSPSA-N
• XLogP: 7.18
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.92
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate (CID 71204816) is methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate is COC(=O)CN[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

The InChIKey is AXLGDDAMGTVIFD-NGFYLUSPSA-N. The full InChI is InChI=1S/C42H51N7O4/c1-24(2)26(5)41(51)48-19-7-9-35(48)39-44-31-17-15-29(21-33(31)46-39)27-11-13-28(14-12-27)30-16-18-32-34(22-30)47-40(45-32)36-10-8-20-49(36)42(52)38(25(3)4)43-23-37(50)53-6/h11-18,21-22,24-26,35-36,38,43H,7-10,19-20,23H2,1-6H3,(H,44,46)(H,45,47)/t26-,35-,36-,38-/m0/s1.

What are the key properties of methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate?

methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate has a molecular weight of 717.92 g/mol, XLogP of 7.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetate is sourced from PubChem (CID 71204816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).