4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 124690839

About 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 124690839) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 124690839
• Molecular Formula: C20H26N2O4
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.19
• IUPAC Name: 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: C[C@H](c1ccccc1)N1C[C@@H](C(=O)NC2CCC(C(=O)O)CC2)CC1=O
• InChI: InChI=1S/C20H26N2O4/c1-13(14-5-3-2-4-6-14)22-12-16(11-18(22)23)19(24)21-17-9-7-15(8-10-17)20(25)26/h2-6,13,15-17H,7-12H2,1H3,(H,21,24)(H,25,26)/t13-,15?,16+,17?/m1/s1
• InChIKey: AJPLCYWSIWCRFH-AKBUMOGYSA-N
• XLogP: 2.36
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 124690839) is 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is C[C@H](c1ccccc1)N1C[C@@H](C(=O)NC2CCC(C(=O)O)CC2)CC1=O.

What is the InChIKey of 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is AJPLCYWSIWCRFH-AKBUMOGYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(14-5-3-2-4-6-14)22-12-16(11-18(22)23)19(24)21-17-9-7-15(8-10-17)20(25)26/h2-6,13,15-17H,7-12H2,1H3,(H,21,24)(H,25,26)/t13-,15?,16+,17?/m1/s1.

What are the key properties of 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?

4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124690839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).