[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid

C37H46ClN3O5 — CID 68517514

About [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid

[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 68517514) has the molecular formula C37H46ClN3O5 and a molecular weight of 648.24 g/mol. Its IUPAC name is [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 68517514
• Molecular Formula: C37H46ClN3O5
• Molecular Weight: 648.24 g/mol
• Exact Mass: 647.31
• IUPAC Name: [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNC4CCOCC4)cc3)C2)c1
• InChI: InChI=1S/C37H46ClN3O5/c1-2-26-7-3-8-29(23-26)34-32(10-4-11-33(34)38)37(45,18-6-19-39-36(43)44)30-9-5-20-41(25-30)35(42)28-14-12-27(13-15-28)24-40-31-16-21-46-22-17-31/h3-4,7-8,10-15,23,30-31,39-40,45H,2,5-6,9,16-22,24-25H2,1H3,(H,43,44)/t30-,37+/m1/s1
• InChIKey: XFBKXRMWNYJTDS-RZFQCGOMSA-N
• XLogP: 6.63
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.24
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 68517514) is [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid.

What is the SMILES notation for [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

The canonical SMILES for [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNC4CCOCC4)cc3)C2)c1.

What is the InChIKey of [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

The InChIKey is XFBKXRMWNYJTDS-RZFQCGOMSA-N. The full InChI is InChI=1S/C37H46ClN3O5/c1-2-26-7-3-8-29(23-26)34-32(10-4-11-33(34)38)37(45,18-6-19-39-36(43)44)30-9-5-20-41(25-30)35(42)28-14-12-27(13-15-28)24-40-31-16-21-46-22-17-31/h3-4,7-8,10-15,23,30-31,39-40,45H,2,5-6,9,16-22,24-25H2,1H3,(H,43,44)/t30-,37+/m1/s1.

What are the key properties of [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid?

[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 648.24 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(oxan-4-ylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68517514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).