methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate

C28H32N4O5 — CID 86573196

About methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate

methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate (PubChem CID 86573196) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
• PubChem CID: 86573196
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C28H32N4O5/c1-17(2)24(31-28(35)37-4)26(33)32-15-5-6-23(32)25-29-16-22(30-25)20-11-7-18(8-12-20)19-9-13-21(14-10-19)27(34)36-3/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t23-,24+/m1/s1
• InChIKey: HFKCCDVIJYWBPU-RPWUZVMVSA-N
• XLogP: 4.57
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?

The IUPAC name of methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate (CID 86573196) is methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate.

What is the SMILES notation for methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?

The canonical SMILES for methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?

The InChIKey is HFKCCDVIJYWBPU-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17(2)24(31-28(35)37-4)26(33)32-15-5-6-23(32)25-29-16-22(30-25)20-11-7-18(8-12-20)19-9-13-21(14-10-19)27(34)36-3/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t23-,24+/m1/s1.

What are the key properties of methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?

methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate has a molecular weight of 504.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate is sourced from PubChem (CID 86573196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).