[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

C34H41Cl2N3O4 — CID 68781924

About [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (PubChem CID 68781924) has the molecular formula C34H41Cl2N3O4 and a molecular weight of 626.63 g/mol. Its IUPAC name is [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68781924
• Molecular Formula: C34H41Cl2N3O4
• Molecular Weight: 626.63 g/mol
• Exact Mass: 625.25
• IUPAC Name: [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)O)C2CCCN(C(=O)C[C@@H](CN)c3ccc(Cl)cc3)C2)c1
• InChI: InChI=1S/C34H41Cl2N3O4/c1-2-23-7-3-8-25(19-23)32-29(10-4-11-30(32)36)34(43,16-6-17-38-33(41)42)27-9-5-18-39(22-27)31(40)20-26(21-37)24-12-14-28(35)15-13-24/h3-4,7-8,10-15,19,26-27,38,43H,2,5-6,9,16-18,20-22,37H2,1H3,(H,41,42)/t26-,27?,34-/m0/s1
• InChIKey: OELOXSKHLMPMKM-JGIFHQAGSA-N
• XLogP: 6.83
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (CID 68781924) is [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)O)C2CCCN(C(=O)C[C@@H](CN)c3ccc(Cl)cc3)C2)c1.

What is the InChIKey of [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

The InChIKey is OELOXSKHLMPMKM-JGIFHQAGSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4/c1-2-23-7-3-8-25(19-23)32-29(10-4-11-30(32)36)34(43,16-6-17-38-33(41)42)27-9-5-18-39(22-27)31(40)20-26(21-37)24-12-14-28(35)15-13-24/h3-4,7-8,10-15,19,26-27,38,43H,2,5-6,9,16-18,20-22,37H2,1H3,(H,41,42)/t26-,27?,34-/m0/s1.

What are the key properties of [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?

[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid has a molecular weight of 626.63 g/mol, XLogP of 6.83, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68781924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).