(3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide

C47H75ClN6O6S — CID 69475100

About (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide

(3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide (PubChem CID 69475100) has the molecular formula C47H75ClN6O6S and a molecular weight of 887.67 g/mol. Its IUPAC name is (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide
• PubChem CID: 69475100
• Molecular Formula: C47H75ClN6O6S
• Molecular Weight: 887.67 g/mol
• Exact Mass: 886.52
• IUPAC Name: (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1.COCCCC[C@](O)(c1cccc(SC)c1)C1CCCCN1C(N)=O
• InChI: InChI=1S/C28H45ClN4O3.C19H30N2O3S/c1-21(34)31-15-8-14-28(36,23-11-6-13-25(29)18-23)24-12-7-16-33(20-24)27(35)32-26(19-30-2)17-22-9-4-3-5-10-22;1-24-13-6-4-11-19(23,15-8-7-9-16(14-15)25-2)17-10-3-5-12-21(17)18(20)22/h6,11,13,18,22,24,26,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,34)(H,32,35);7-9,14,17,23H,3-6,10-13H2,1-2H3,(H2,20,22)/t24-,26+,28-;17?,19-/m10/s1
• InChIKey: OHDKDMUHOTVLLB-WRKLQBPJSA-N
• XLogP: 7.77
• TPSA: 169.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.67
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide (CID 69475100) is (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1.COCCCC[C@](O)(c1cccc(SC)c1)C1CCCCN1C(N)=O.

What is the InChIKey of (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide?

The InChIKey is OHDKDMUHOTVLLB-WRKLQBPJSA-N. The full InChI is InChI=1S/C28H45ClN4O3.C19H30N2O3S/c1-21(34)31-15-8-14-28(36,23-11-6-13-25(29)18-23)24-12-7-16-33(20-24)27(35)32-26(19-30-2)17-22-9-4-3-5-10-22;1-24-13-6-4-11-19(23,15-8-7-9-16(14-15)25-2)17-10-3-5-12-21(17)18(20)22/h6,11,13,18,22,24,26,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,34)(H,32,35);7-9,14,17,23H,3-6,10-13H2,1-2H3,(H2,20,22)/t24-,26+,28-;17?,19-/m10/s1.

What are the key properties of (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide?

(3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide has a molecular weight of 887.67 g/mol, XLogP of 7.77, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;2-[(1S)-1-hydroxy-5-methoxy-1-(3-methylsulfanylphenyl)pentyl]piperidine-1-carboxamide is sourced from PubChem (CID 69475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).