1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide

C28H38N4O3 — CID 40872505

IUPAC1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H38N4O3/c1-19(2)25(27(34)30-20(3)22-12-8-5-9-13-22)31-26(33)23-14-16-32(17-15-23)28(35)24(29)18-21-10-6-4-7-11-21/h4-13,19-20,23-25H,14-18,29H2,1-3H3,(H,30,34)(H,31,33)/t20-,24+,25+/m1/s1
InChIKeyZCWMPSKEMYAQDR-YNJKOYDBSA-N
MW478.64 g/mol
LogP2.81
Rot. Bonds9

About 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide

1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide (PubChem CID 40872505) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
PubChem CID40872505
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H38N4O3/c1-19(2)25(27(34)30-20(3)22-12-8-5-9-13-22)31-26(33)23-14-16-32(17-15-23)28(35)24(29)18-21-10-6-4-7-11-21/h4-13,19-20,23-25H,14-18,29H2,1-3H3,(H,30,34)(H,31,33)/t20-,24+,25+/m1/s1
InChIKeyZCWMPSKEMYAQDR-YNJKOYDBSA-N
XLogP2.81
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
CID 4836547
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-(2-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
2-[[1-[2-amino-3-(1H-indol-2-yl)propanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 4834158
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
1-(2-phenylacetyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004094
N-[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119278106
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide (CID 40872505) is 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide is CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide?
The InChIKey is ZCWMPSKEMYAQDR-YNJKOYDBSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-19(2)25(27(34)30-20(3)22-12-8-5-9-13-22)31-26(33)23-14-16-32(17-15-23)28(35)24(29)18-21-10-6-4-7-11-21/h4-13,19-20,23-25H,14-18,29H2,1-3H3,(H,30,34)(H,31,33)/t20-,24+,25+/m1/s1.
What are the key properties of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide?
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 40872505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).