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

C28H45ClN4O3 — CID 44543660

IUPAC(3R)-3-[(1S)-4-acetamido-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(C)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C28H45ClN4O3/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/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)/t24-,26+,28-/m1/s1
InChIKeyPPGUIDOUTGLYCO-MAARLIENSA-N
MW521.15 g/mol
LogP4.42
Rot. Bonds11

About (3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]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 (PubChem CID 44543660) has the molecular formula C28H45ClN4O3 and a molecular weight of 521.15 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.

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
PubChem CID44543660
Molecular FormulaC28H45ClN4O3
Molecular Weight521.15 g/mol
Exact Mass520.32
IUPAC Name(3R)-3-[(1S)-4-acetamido-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(C)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C28H45ClN4O3/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/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)/t24-,26+,28-/m1/s1
InChIKeyPPGUIDOUTGLYCO-MAARLIENSA-N
XLogP4.42
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.15
LogP ≤ 54.42
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)-4-acetamido-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-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 44543660) is (3R)-3-[(1S)-4-acetamido-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-acetamido-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-acetamido-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(C)=O)c2cccc(Cl)c2)C1.
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?
The InChIKey is PPGUIDOUTGLYCO-MAARLIENSA-N. The full InChI is InChI=1S/C28H45ClN4O3/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/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)/t24-,26+,28-/m1/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?
(3R)-3-[(1S)-4-acetamido-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 521.15 g/mol, XLogP of 4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 44543660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).