methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H31N5O4 — CID 86573170

About methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86573170) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86573170
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(C(N)=O)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C27H31N5O4/c1-16(2)23(31-27(35)36-3)26(34)32-14-4-5-22(32)25-29-15-21(30-25)19-10-6-17(7-11-19)18-8-12-20(13-9-18)24(28)33/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H2,28,33)(H,29,30)(H,31,35)/t22-,23+/m1/s1
• InChIKey: PSFBZZGYNHNDGU-PKTZIBPZSA-N
• XLogP: 3.89
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86573170) is methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

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

What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PSFBZZGYNHNDGU-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-16(2)23(31-27(35)36-3)26(34)32-14-4-5-22(32)25-29-15-21(30-25)19-10-6-17(7-11-19)18-8-12-20(13-9-18)24(28)33/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H2,28,33)(H,29,30)(H,31,35)/t22-,23+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 489.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86573170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).