[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

C34H42ClN3O4 — CID 68518501

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

[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68518501) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68518501
• Molecular Formula: C34H42ClN3O4
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.29
• IUPAC Name: [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• SMILES: CCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cccc(CC)c3)C2)cc1
• InChI: InChI=1S/C34H42ClN3O4/c1-3-24-9-5-10-27(21-24)31-29(12-6-13-30(31)35)34(42,18-8-19-37-33(40)41)28-11-7-20-38(23-28)32(39)26-16-14-25(15-17-26)22-36-4-2/h5-6,9-10,12-17,21,28,36-37,42H,3-4,7-8,11,18-20,22-23H2,1-2H3,(H,40,41)/t28-,34+/m1/s1
• InChIKey: XRDYPVJIKCZAMU-MYVCOICNSA-N
• XLogP: 6.47
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	6.47
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-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68518501) is [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

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

The canonical SMILES for [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is CCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cccc(CC)c3)C2)cc1.

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

The InChIKey is XRDYPVJIKCZAMU-MYVCOICNSA-N. The full InChI is InChI=1S/C34H42ClN3O4/c1-3-24-9-5-10-27(21-24)31-29(12-6-13-30(31)35)34(42,18-8-19-37-33(40)41)28-11-7-20-38(23-28)32(39)26-16-14-25(15-17-26)22-36-4-2/h5-6,9-10,12-17,21,28,36-37,42H,3-4,7-8,11,18-20,22-23H2,1-2H3,(H,40,41)/t28-,34+/m1/s1.

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

[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 592.18 g/mol, XLogP of 6.47, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68518501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).