1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide

C23H36N4O3 — CID 7093569

IUPAC1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C23H36N4O3/c1-15(2)14-20(24)23(30)27-12-10-19(11-13-27)22(29)26-17(4)21(28)25-16(3)18-8-6-5-7-9-18/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H,25,28)(H,26,29)/t16-,17+,20+/m1/s1
InChIKeyJBFBADKGGFXWLW-UWVAXJGDSA-N
MW416.57 g/mol
LogP1.98
Rot. Bonds8

About 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide

1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide (PubChem CID 7093569) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
PubChem CID7093569
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C23H36N4O3/c1-15(2)14-20(24)23(30)27-12-10-19(11-13-27)22(29)26-17(4)21(28)25-16(3)18-8-6-5-7-9-18/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H,25,28)(H,26,29)/t16-,17+,20+/m1/s1
InChIKeyJBFBADKGGFXWLW-UWVAXJGDSA-N
XLogP1.98
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]azanium
CID 7093568
1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
CID 4836547
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
CID 40872406
1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 4837129
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
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
1-(2-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-methylpentan-1-one
CID 110909501
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide (CID 7093569) is 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide is CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1.
What is the InChIKey of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide?
The InChIKey is JBFBADKGGFXWLW-UWVAXJGDSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-15(2)14-20(24)23(30)27-12-10-19(11-13-27)22(29)26-17(4)21(28)25-16(3)18-8-6-5-7-9-18/h5-9,15-17,19-20H,10-14,24H2,1-4H3,(H,25,28)(H,26,29)/t16-,17+,20+/m1/s1.
What are the key properties of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide?
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 7093569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).