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

C30H49ClN4O3 — CID 46225072

IUPAC(3R)-3-[(1S)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIInChI=1S/C30H49ClN4O3/c1-3-10-28(36)33-17-9-16-30(38,24-13-7-15-26(31)20-24)25-14-8-18-35(22-25)29(37)34-27(21-32-2)19-23-11-5-4-6-12-23/h7,13,15,20,23,25,27,32,38H,3-6,8-12,14,16-19,21-22H2,1-2H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1
InChIKeyYYHKUVHOQVCOGJ-JUFIIOIISA-N
MW549.20 g/mol
LogP5.20
Rot. Bonds13

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

(3R)-3-[(1S)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225072) has the molecular formula C30H49ClN4O3 and a molecular weight of 549.20 g/mol. Its IUPAC name is (3R)-3-[(1S)-4-(butanoylamino)-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-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225072
Molecular FormulaC30H49ClN4O3
Molecular Weight549.20 g/mol
Exact Mass548.35
IUPAC Name(3R)-3-[(1S)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIInChI=1S/C30H49ClN4O3/c1-3-10-28(36)33-17-9-16-30(38,24-13-7-15-26(31)20-24)25-14-8-18-35(22-25)29(37)34-27(21-32-2)19-23-11-5-4-6-12-23/h7,13,15,20,23,25,27,32,38H,3-6,8-12,14,16-19,21-22H2,1-2H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1
InChIKeyYYHKUVHOQVCOGJ-JUFIIOIISA-N
XLogP5.20
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.20
LogP ≤ 55.20
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-(butanoylamino)-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-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225072) is (3R)-3-[(1S)-4-(butanoylamino)-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-(butanoylamino)-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-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CCCC(=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)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is YYHKUVHOQVCOGJ-JUFIIOIISA-N. The full InChI is InChI=1S/C30H49ClN4O3/c1-3-10-28(36)33-17-9-16-30(38,24-13-7-15-26(31)20-24)25-14-8-18-35(22-25)29(37)34-27(21-32-2)19-23-11-5-4-6-12-23/h7,13,15,20,23,25,27,32,38H,3-6,8-12,14,16-19,21-22H2,1-2H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1.
What are the key properties of (3R)-3-[(1S)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 549.20 g/mol, XLogP of 5.20, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-4-(butanoylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).