N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide

C30H34N4O4 — CID 46853792

IUPACN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide
SMILESCc1ccccc1Nc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C30H34N4O4/c1-19(2)17-26(30(38)33-25(27(35)28(31)36)18-21-12-5-4-6-13-21)34-29(37)22-14-8-10-16-24(22)32-23-15-9-7-11-20(23)3/h4-16,19,25-26,32H,17-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t25-,26-/m0/s1
InChIKeyLFKMMTWDRNKZAB-UIOOFZCWSA-N
MW514.63 g/mol
LogP3.67
Rot. Bonds12

About N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide (PubChem CID 46853792) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide
PubChem CID46853792
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC NameN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide
SMILESCc1ccccc1Nc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C30H34N4O4/c1-19(2)17-26(30(38)33-25(27(35)28(31)36)18-21-12-5-4-6-13-21)34-29(37)22-14-8-10-16-24(22)32-23-15-9-7-11-20(23)3/h4-16,19,25-26,32H,17-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t25-,26-/m0/s1
InChIKeyLFKMMTWDRNKZAB-UIOOFZCWSA-N
XLogP3.67
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide
CID 46853789
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46853770
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide
CID 46853771
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
2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
CID 162945768
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide?
The IUPAC name of 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) is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide is Cc1ccccc1Nc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide?
The InChIKey is LFKMMTWDRNKZAB-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19(2)17-26(30(38)33-25(27(35)28(31)36)18-21-12-5-4-6-13-21)34-29(37)22-14-8-10-16-24(22)32-23-15-9-7-11-20(23)3/h4-16,19,25-26,32H,17-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide?
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide has a molecular weight of 514.63 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methylanilino)benzamide is sourced from PubChem (CID 46853792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).