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

C28H46ClN5O3 — CID 46225036

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)butyl]-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)NC)c2cccc(Cl)c2)C1
InChIInChI=1S/C28H46ClN5O3/c1-30-19-25(17-21-9-4-3-5-10-21)33-27(36)34-16-7-12-23(20-34)28(37,14-8-15-32-26(35)31-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,37H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,33,36)(H2,31,32,35)/t23-,25+,28-/m1/s1
InChIKeyKXQVLZNOBJEAOL-FKIGELJASA-N
MW536.16 g/mol
LogP4.22
Rot. Bonds11

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

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225036) has the molecular formula C28H46ClN5O3 and a molecular weight of 536.16 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)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-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225036
Molecular FormulaC28H46ClN5O3
Molecular Weight536.16 g/mol
Exact Mass535.33
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)butyl]-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)NC)c2cccc(Cl)c2)C1
InChIInChI=1S/C28H46ClN5O3/c1-30-19-25(17-21-9-4-3-5-10-21)33-27(36)34-16-7-12-23(20-34)28(37,14-8-15-32-26(35)31-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,37H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,33,36)(H2,31,32,35)/t23-,25+,28-/m1/s1
InChIKeyKXQVLZNOBJEAOL-FKIGELJASA-N
XLogP4.22
TPSA105.73 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.16
LogP ≤ 54.22
H-Bond Donors ≤ 55
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-(methylcarbamoylamino)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-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225036) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)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-(methylcarbamoylamino)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-(methylcarbamoylamino)butyl]-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)NC)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is KXQVLZNOBJEAOL-FKIGELJASA-N. The full InChI is InChI=1S/C28H46ClN5O3/c1-30-19-25(17-21-9-4-3-5-10-21)33-27(36)34-16-7-12-23(20-34)28(37,14-8-15-32-26(35)31-2)22-11-6-13-24(29)18-22/h6,11,13,18,21,23,25,30,37H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,33,36)(H2,31,32,35)/t23-,25+,28-/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 536.16 g/mol, XLogP of 4.22, 11 rotatable bonds, 5 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-(methylcarbamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).