trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride

C30H38ClN3O — CID 155524265

IUPACtrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIInChI=1S/C30H37N3O.ClH/c1-4-7-22-9-11-23(12-10-22)24-13-15-26(16-14-24)33(20-25(31)18-21(2)3)30(34)28-19-27(28)29-8-5-6-17-32-29;/h5-6,8-17,21,25,27-28H,4,7,18-20,31H2,1-3H3;1H/t25-,27+,28+;/m0./s1
InChIKeyDEEYZXCBLDBWGN-DUBNFAFMSA-N
MW492.11 g/mol
LogP6.63
Rot. Bonds10

About trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride

trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 155524265) has the molecular formula C30H38ClN3O and a molecular weight of 492.11 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
PubChem CID155524265
Molecular FormulaC30H38ClN3O
Molecular Weight492.11 g/mol
Exact Mass491.27
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIInChI=1S/C30H37N3O.ClH/c1-4-7-22-9-11-23(12-10-22)24-13-15-26(16-14-24)33(20-25(31)18-21(2)3)30(34)28-19-27(28)29-8-5-6-17-32-29;/h5-6,8-17,21,25,27-28H,4,7,18-20,31H2,1-3H3;1H/t25-,27+,28+;/m0./s1
InChIKeyDEEYZXCBLDBWGN-DUBNFAFMSA-N
XLogP6.63
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.11
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

C3A receptor agonist
CID 44430519
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N-(4-tert-butylphenyl)-4-(pyridin-2-yl)benzamide
CID 11472986
N-(3,3-Diphenyl-propyl)-2-pyridine-3-ylacetamide
CID 11976254
4,4-Diphenyl-N-(pyridin-3-yl)-butyramide
CID 11976417
(1R,2R)-2-Pcca
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N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
CID 118450420
(1R,2R)-N-((2R,3R)-2-Amino-3-methoxybutyl)-N-(4'-(methoxymethyl)-[1,1'-biphenyl]-4-yl)-2-(pyridin-2-yl)cyclopropane-1-carboxamide
CID 134813902
US10251893, Cpd 50
CID 58447907
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride (CID 155524265) is trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride is CCCc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is DEEYZXCBLDBWGN-DUBNFAFMSA-N. The full InChI is InChI=1S/C30H37N3O.ClH/c1-4-7-22-9-11-23(12-10-22)24-13-15-26(16-14-24)33(20-25(31)18-21(2)3)30(34)28-19-27(28)29-8-5-6-17-32-29;/h5-6,8-17,21,25,27-28H,4,7,18-20,31H2,1-3H3;1H/t25-,27+,28+;/m0./s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 492.11 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155524265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).