1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

C22H34N4O3 — CID 4837129

IUPAC1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C(C)NC(=O)C2CCN(C(=O)C(N)CC(C)C)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-14(2)13-19(23)22(29)26-11-9-17(10-12-26)21(28)24-16(4)20(27)25-18-7-5-15(3)6-8-18/h5-8,14,16-17,19H,9-13,23H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyLNUBQOFWFSORMC-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.05
Rot. Bonds7

About 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide

1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 4837129) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID4837129
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C(C)NC(=O)C2CCN(C(=O)C(N)CC(C)C)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-14(2)13-19(23)22(29)26-11-9-17(10-12-26)21(28)24-16(4)20(27)25-18-7-5-15(3)6-8-18/h5-8,14,16-17,19H,9-13,23H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyLNUBQOFWFSORMC-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759325
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
1-[(2S)-2-aminopropanoyl]-N-[(2R)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 92507931
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
N-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61252642
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
1-(4-methylphenyl)sulfonyl-N-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]piperidine-4-carboxamide
CID 3716973
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780
methyl 4-methyl-2-[[1-[2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanoate
CID 3528929
1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 4837129) is 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C(C)NC(=O)C2CCN(C(=O)C(N)CC(C)C)CC2)cc1.
What is the InChIKey of 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is LNUBQOFWFSORMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-14(2)13-19(23)22(29)26-11-9-17(10-12-26)21(28)24-16(4)20(27)25-18-7-5-15(3)6-8-18/h5-8,14,16-17,19H,9-13,23H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide?
1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4837129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).