(3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C27H44ClN5O3 — CID 46225037

IUPAC(3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(N)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H44ClN5O3/c1-30-18-24(16-20-8-3-2-4-9-20)32-26(35)33-15-6-11-22(19-33)27(36,13-7-14-31-25(29)34)21-10-5-12-23(28)17-21/h5,10,12,17,20,22,24,30,36H,2-4,6-9,11,13-16,18-19H2,1H3,(H,32,35)(H3,29,31,34)/t22-,24+,27-/m1/s1
InChIKeyXXQKRNVVWCJOMV-RWCIVJTCSA-N
MW522.13 g/mol
LogP3.96
Rot. Bonds11

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

(3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225037) has the molecular formula C27H44ClN5O3 and a molecular weight of 522.13 g/mol. Its IUPAC name is (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225037
Molecular FormulaC27H44ClN5O3
Molecular Weight522.13 g/mol
Exact Mass521.31
IUPAC Name(3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(N)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H44ClN5O3/c1-30-18-24(16-20-8-3-2-4-9-20)32-26(35)33-15-6-11-22(19-33)27(36,13-7-14-31-25(29)34)21-10-5-12-23(28)17-21/h5,10,12,17,20,22,24,30,36H,2-4,6-9,11,13-16,18-19H2,1H3,(H,32,35)(H3,29,31,34)/t22-,24+,27-/m1/s1
InChIKeyXXQKRNVVWCJOMV-RWCIVJTCSA-N
XLogP3.96
TPSA119.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.13
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225037) is (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(N)=O)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is XXQKRNVVWCJOMV-RWCIVJTCSA-N. The full InChI is InChI=1S/C27H44ClN5O3/c1-30-18-24(16-20-8-3-2-4-9-20)32-26(35)33-15-6-11-22(19-33)27(36,13-7-14-31-25(29)34)21-10-5-12-23(28)17-21/h5,10,12,17,20,22,24,30,36H,2-4,6-9,11,13-16,18-19H2,1H3,(H,32,35)(H3,29,31,34)/t22-,24+,27-/m1/s1.
What are the key properties of (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 522.13 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-4-(carbamoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).