1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide

C22H34N4O3 — CID 4836547

IUPAC1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)C(N)C(C)C)CC1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H34N4O3/c1-14(2)19(23)22(29)26-12-10-18(11-13-26)21(28)25-16(4)20(27)24-15(3)17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,23H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyKHXXCMYWWWENOE-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.59
Rot. Bonds7

About 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide

1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide (PubChem CID 4836547) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
PubChem CID4836547
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCC(NC(=O)C1CCN(C(=O)C(N)C(C)C)CC1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H34N4O3/c1-14(2)19(23)22(29)26-12-10-18(11-13-26)21(28)25-16(4)20(27)24-15(3)17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,23H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyKHXXCMYWWWENOE-UHFFFAOYSA-N
XLogP1.59
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
(2S)-2-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994086
[(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-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
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
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
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-(2-phenylacetyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004094
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide (CID 4836547) is 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide is CC(NC(=O)C1CCN(C(=O)C(N)C(C)C)CC1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
The InChIKey is KHXXCMYWWWENOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-14(2)19(23)22(29)26-12-10-18(11-13-26)21(28)25-16(4)20(27)24-15(3)17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,23H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4836547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).