4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid

C28H39FN2O4 — CID 158593838

About 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 158593838) has the molecular formula C28H39FN2O4 and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 158593838
• Molecular Formula: C28H39FN2O4
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.29
• IUPAC Name: 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid
• SMILES: N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C28H39FN2O4/c29-17-24(30)20-10-12-21(13-11-20)27(33)31-15-14-23(19-4-2-1-3-5-19)26(31)25(32)16-18-6-8-22(9-7-18)28(34)35/h6-9,19-21,23-24,26H,1-5,10-17,30H2,(H,34,35)/t20?,21?,23-,24+,26-/m0/s1
• InChIKey: AKBIADSNATWUCU-MJYDPXHISA-N
• XLogP: 4.40
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid (CID 158593838) is 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid?

The InChIKey is AKBIADSNATWUCU-MJYDPXHISA-N. The full InChI is InChI=1S/C28H39FN2O4/c29-17-24(30)20-10-12-21(13-11-20)27(33)31-15-14-23(19-4-2-1-3-5-19)26(31)25(32)16-18-6-8-22(9-7-18)28(34)35/h6-9,19-21,23-24,26H,1-5,10-17,30H2,(H,34,35)/t20?,21?,23-,24+,26-/m0/s1.

What are the key properties of 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid?

4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 486.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).