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

C30H34N4O5 — CID 46853770

IUPACN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
SMILESCOc1ccccc1Nc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C30H34N4O5/c1-19(2)17-25(30(38)33-24(27(35)28(31)36)18-20-11-5-4-6-12-20)34-29(37)21-13-7-8-14-22(21)32-23-15-9-10-16-26(23)39-3/h4-16,19,24-25,32H,17-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/m0/s1
InChIKeyYVBNGQHGQWQZTR-DQEYMECFSA-N
MW530.63 g/mol
LogP3.37
Rot. Bonds13

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

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide (PubChem CID 46853770) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 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-methoxyanilino)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-methoxyanilino)benzamide
PubChem CID46853770
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC NameN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
SMILESCOc1ccccc1Nc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C30H34N4O5/c1-19(2)17-25(30(38)33-24(27(35)28(31)36)18-20-11-5-4-6-12-20)34-29(37)21-13-7-8-14-22(21)32-23-15-9-10-16-26(23)39-3/h4-16,19,24-25,32H,17-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/m0/s1
InChIKeyYVBNGQHGQWQZTR-DQEYMECFSA-N
XLogP3.37
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methylanilino)benzamide
CID 46853792
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-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
N-[1-[[(2S,3S)-2-hydroxy-5,5-dimethyloxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide
CID 46864660
2-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]amino]pentan-2-yl]benzamide
CID 139645027
2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
CID 162945768
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
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

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-methoxyanilino)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-methoxyanilino)benzamide (CID 46853770) is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)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-methoxyanilino)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-methoxyanilino)benzamide is COc1ccccc1Nc1ccccc1C(=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-methoxyanilino)benzamide?
The InChIKey is YVBNGQHGQWQZTR-DQEYMECFSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-19(2)17-25(30(38)33-24(27(35)28(31)36)18-20-11-5-4-6-12-20)34-29(37)21-13-7-8-14-22(21)32-23-15-9-10-16-26(23)39-3/h4-16,19,24-25,32H,17-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/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-methoxyanilino)benzamide?
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(2-methoxyanilino)benzamide has a molecular weight of 530.63 g/mol, XLogP of 3.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-methoxyanilino)benzamide is sourced from PubChem (CID 46853770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).