(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H47ClN4O3 — CID 46225073

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIInChI=1S/C29H47ClN4O3/c1-3-27(35)32-16-9-15-29(37,23-12-7-14-25(30)19-23)24-13-8-17-34(21-24)28(36)33-26(20-31-2)18-22-10-5-4-6-11-22/h7,12,14,19,22,24,26,31,37H,3-6,8-11,13,15-18,20-21H2,1-2H3,(H,32,35)(H,33,36)/t24-,26+,29-/m1/s1
InChIKeyNKSWZMBNAZQJQX-DOBADDLBSA-N
MW535.17 g/mol
LogP4.81
Rot. Bonds12

About (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225073) has the molecular formula C29H47ClN4O3 and a molecular weight of 535.17 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225073
Molecular FormulaC29H47ClN4O3
Molecular Weight535.17 g/mol
Exact Mass534.33
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIInChI=1S/C29H47ClN4O3/c1-3-27(35)32-16-9-15-29(37,23-12-7-14-25(30)19-23)24-13-8-17-34(21-24)28(36)33-26(20-31-2)18-22-10-5-4-6-11-22/h7,12,14,19,22,24,26,31,37H,3-6,8-11,13,15-18,20-21H2,1-2H3,(H,32,35)(H,33,36)/t24-,26+,29-/m1/s1
InChIKeyNKSWZMBNAZQJQX-DOBADDLBSA-N
XLogP4.81
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.17
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225073) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is NKSWZMBNAZQJQX-DOBADDLBSA-N. The full InChI is InChI=1S/C29H47ClN4O3/c1-3-27(35)32-16-9-15-29(37,23-12-7-14-25(30)19-23)24-13-8-17-34(21-24)28(36)33-26(20-31-2)18-22-10-5-4-6-11-22/h7,12,14,19,22,24,26,31,37H,3-6,8-11,13,15-18,20-21H2,1-2H3,(H,32,35)(H,33,36)/t24-,26+,29-/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 535.17 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(propanoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).