2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride

C20H31ClN4O2 — CID 120760402

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride
SMILESCC(C(=O)NC(=O)NC1CCCCC1)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-14(19(25)23-20(26)22-16-10-6-3-7-11-16)24-12-17(18(21)13-24)15-8-4-2-5-9-15;/h2,4-5,8-9,14,16-18H,3,6-7,10-13,21H2,1H3,(H2,22,23,25,26);1H/t14?,17-,18+;/m0./s1
InChIKeyZGFZYIWKTIJPMT-HRZYPINMSA-N
MW394.95 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride (PubChem CID 120760402) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride
PubChem CID120760402
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride
SMILESCC(C(=O)NC(=O)NC1CCCCC1)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-14(19(25)23-20(26)22-16-10-6-3-7-11-16)24-12-17(18(21)13-24)15-8-4-2-5-9-15;/h2,4-5,8-9,14,16-18H,3,6-7,10-13,21H2,1H3,(H2,22,23,25,26);1H/t14?,17-,18+;/m0./s1
InChIKeyZGFZYIWKTIJPMT-HRZYPINMSA-N
XLogP2.38
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylcarbamoyl)-2-(4-phenylpiperidin-1-yl)propanamide
CID 55544187
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylcyclohexyl)propanamide
CID 120761631
(2S)-N-(cyclopentylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250310
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120760507
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 8743246
N-[1-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 55851155
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 120761633
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-phenylethyl)propanamide;hydrochloride
CID 120760797
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclooctylacetamide;hydrochloride
CID 120761330
1-[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119906559
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 120761100

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride (CID 120760402) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride is CC(C(=O)NC(=O)NC1CCCCC1)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride?
The InChIKey is ZGFZYIWKTIJPMT-HRZYPINMSA-N. The full InChI is InChI=1S/C20H30N4O2.ClH/c1-14(19(25)23-20(26)22-16-10-6-3-7-11-16)24-12-17(18(21)13-24)15-8-4-2-5-9-15;/h2,4-5,8-9,14,16-18H,3,6-7,10-13,21H2,1H3,(H2,22,23,25,26);1H/t14?,17-,18+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(cyclohexylcarbamoyl)propanamide;hydrochloride is sourced from PubChem (CID 120760402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).