1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide

C25H32N4O3 — CID 92507931

IUPAC1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1
InChIInChI=1S/C25H32N4O3/c1-17-8-10-21(11-9-17)27-24(31)22(16-19-6-4-3-5-7-19)28-23(30)20-12-14-29(15-13-20)25(32)18(2)26/h3-11,18,20,22H,12-16,26H2,1-2H3,(H,27,31)(H,28,30)/t18-,22+/m0/s1
InChIKeyZAHVSQTWVUUWLF-PGRDOPGGSA-N
MW436.56 g/mol
LogP2.25
Rot. Bonds7

About 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide

1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide (PubChem CID 92507931) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
PubChem CID92507931
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1
InChIInChI=1S/C25H32N4O3/c1-17-8-10-21(11-9-17)27-24(31)22(16-19-6-4-3-5-7-19)28-23(30)20-12-14-29(15-13-20)25(32)18(2)26/h3-11,18,20,22H,12-16,26H2,1-2H3,(H,27,31)(H,28,30)/t18-,22+/m0/s1
InChIKeyZAHVSQTWVUUWLF-PGRDOPGGSA-N
XLogP2.25
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-aminopropanoyl)-N-[1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 4964862
tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124554785
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 4837129
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124556313
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide (CID 92507931) is 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1.
What is the InChIKey of 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide?
The InChIKey is ZAHVSQTWVUUWLF-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-8-10-21(11-9-17)27-24(31)22(16-19-6-4-3-5-7-19)28-23(30)20-12-14-29(15-13-20)25(32)18(2)26/h3-11,18,20,22H,12-16,26H2,1-2H3,(H,27,31)(H,28,30)/t18-,22+/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide?
1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 92507931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).