N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide

C25H33N5O4 — CID 138470037

IUPACN-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)CC(NC(=O)c1cncnc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C25H33N5O4/c1-16(2)11-20(29-22(32)18-13-26-15-27-14-18)23(33)28-19(12-17-9-7-6-8-10-17)21(31)24(34)30-25(3,4)5/h6-10,13-16,19-20H,11-12H2,1-5H3,(H,28,33)(H,29,32)(H,30,34)
InChIKeyDOQHHCHPRZEWSN-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.83
Rot. Bonds10

About N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide

N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide (PubChem CID 138470037) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide
PubChem CID138470037
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC NameN-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide
SMILESCC(C)CC(NC(=O)c1cncnc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C25H33N5O4/c1-16(2)11-20(29-22(32)18-13-26-15-27-14-18)23(33)28-19(12-17-9-7-6-8-10-17)21(31)24(34)30-25(3,4)5/h6-10,13-16,19-20H,11-12H2,1-5H3,(H,28,33)(H,29,32)(H,30,34)
InChIKeyDOQHHCHPRZEWSN-UHFFFAOYSA-N
XLogP1.83
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 46853768
N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 138469943
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 118950333
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide
CID 46853792
methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24901430
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10720444
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide (CID 138470037) is N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide is CC(C)CC(NC(=O)c1cncnc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NC(C)(C)C.
What is the InChIKey of N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is DOQHHCHPRZEWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-16(2)11-20(29-22(32)18-13-26-15-27-14-18)23(33)28-19(12-17-9-7-6-8-10-17)21(31)24(34)30-25(3,4)5/h6-10,13-16,19-20H,11-12H2,1-5H3,(H,28,33)(H,29,32)(H,30,34).
What are the key properties of N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide?
N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 138470037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).