N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide

C27H45N3O3 — CID 67192556

IUPACN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
SMILESCOCCCC[C@@](O)(c1ccccc1)C1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C27H45N3O3/c1-33-18-9-8-16-27(32,23-13-6-3-7-14-23)24-15-10-17-30(21-24)26(31)29-25(20-28)19-22-11-4-2-5-12-22/h3,6-7,13-14,22,24-25,32H,2,4-5,8-12,15-21,28H2,1H3,(H,29,31)/t24?,25-,27+/m0/s1
InChIKeyJTJSJFTVHFTSNP-QUTOWVFMSA-N
MW459.68 g/mol
LogP4.41
Rot. Bonds11

About N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide

N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide (PubChem CID 67192556) has the molecular formula C27H45N3O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
PubChem CID67192556
Molecular FormulaC27H45N3O3
Molecular Weight459.68 g/mol
Exact Mass459.35
IUPAC NameN-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
SMILESCOCCCC[C@@](O)(c1ccccc1)C1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C27H45N3O3/c1-33-18-9-8-16-27(32,23-13-6-3-7-14-23)24-15-10-17-30(21-24)26(31)29-25(20-28)19-22-11-4-2-5-12-22/h3,6-7,13-14,22,24-25,32H,2,4-5,8-12,15-21,28H2,1H3,(H,29,31)/t24?,25-,27+/m0/s1
InChIKeyJTJSJFTVHFTSNP-QUTOWVFMSA-N
XLogP4.41
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68709423
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 11584044
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
CID 11555687
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67191912
(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
CID 91564151
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide
CID 68708164
[(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68704653
(3R)-3-[(1S)-1-(1-benzothiophen-2-yl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67190967
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189993
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-cyclopentyloxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67189812
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 143215087
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67188538

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide (CID 67192556) is N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide is COCCCC[C@@](O)(c1ccccc1)C1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
The InChIKey is JTJSJFTVHFTSNP-QUTOWVFMSA-N. The full InChI is InChI=1S/C27H45N3O3/c1-33-18-9-8-16-27(32,23-13-6-3-7-14-23)24-15-10-17-30(21-24)26(31)29-25(20-28)19-22-11-4-2-5-12-22/h3,6-7,13-14,22,24-25,32H,2,4-5,8-12,15-21,28H2,1H3,(H,29,31)/t24?,25-,27+/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide?
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide has a molecular weight of 459.68 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67192556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).