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

C29H48ClN5O3 — CID 46225013

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-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(=O)N(C)C)c2cccc(Cl)c2)C1
InChIInChI=1S/C29H48ClN5O3/c1-31-20-26(18-22-10-5-4-6-11-22)33-28(37)35-17-8-13-24(21-35)29(38,23-12-7-14-25(30)19-23)15-9-16-32-27(36)34(2)3/h7,12,14,19,22,24,26,31,38H,4-6,8-11,13,15-18,20-21H2,1-3H3,(H,32,36)(H,33,37)/t24-,26+,29-/m1/s1
InChIKeyMJWUGORTTNQXSE-DOBADDLBSA-N
MW550.19 g/mol
LogP4.56
Rot. Bonds11

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

(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225013) has the molecular formula C29H48ClN5O3 and a molecular weight of 550.19 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225013
Molecular FormulaC29H48ClN5O3
Molecular Weight550.19 g/mol
Exact Mass549.34
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-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(=O)N(C)C)c2cccc(Cl)c2)C1
InChIInChI=1S/C29H48ClN5O3/c1-31-20-26(18-22-10-5-4-6-11-22)33-28(37)35-17-8-13-24(21-35)29(38,23-12-7-14-25(30)19-23)15-9-16-32-27(36)34(2)3/h7,12,14,19,22,24,26,31,38H,4-6,8-11,13,15-18,20-21H2,1-3H3,(H,32,36)(H,33,37)/t24-,26+,29-/m1/s1
InChIKeyMJWUGORTTNQXSE-DOBADDLBSA-N
XLogP4.56
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.19
LogP ≤ 54.56
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)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225013) is (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-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(=O)N(C)C)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is MJWUGORTTNQXSE-DOBADDLBSA-N. The full InChI is InChI=1S/C29H48ClN5O3/c1-31-20-26(18-22-10-5-4-6-11-22)33-28(37)35-17-8-13-24(21-35)29(38,23-12-7-14-25(30)19-23)15-9-16-32-27(36)34(2)3/h7,12,14,19,22,24,26,31,38H,4-6,8-11,13,15-18,20-21H2,1-3H3,(H,32,36)(H,33,37)/t24-,26+,29-/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 550.19 g/mol, XLogP of 4.56, 11 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)-4-(dimethylcarbamoylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).