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

C29H31FN4O4 — CID 46853789

IUPACN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1Nc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C29H31FN4O4/c1-18(2)16-25(29(38)33-24(26(35)27(31)36)17-19-8-4-3-5-9-19)34-28(37)22-10-6-7-11-23(22)32-21-14-12-20(30)13-15-21/h3-15,18,24-25,32H,16-17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/m0/s1
InChIKeyQVMFINQIGDAPQM-DQEYMECFSA-N
MW518.59 g/mol
LogP3.50
Rot. Bonds12

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

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide (PubChem CID 46853789) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 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-(4-fluoroanilino)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-(4-fluoroanilino)benzamide
PubChem CID46853789
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC NameN-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1Nc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C29H31FN4O4/c1-18(2)16-25(29(38)33-24(26(35)27(31)36)17-19-8-4-3-5-9-19)34-28(37)22-10-6-7-11-23(22)32-21-14-12-20(30)13-15-21/h3-15,18,24-25,32H,16-17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/m0/s1
InChIKeyQVMFINQIGDAPQM-DQEYMECFSA-N
XLogP3.50
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide with MolForge

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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-(3-fluoroanilino)benzamide
CID 46853771
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-(2-methoxyanilino)benzamide
CID 46853770
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)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
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)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
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
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
(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

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-(4-fluoroanilino)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-(4-fluoroanilino)benzamide (CID 46853789) is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)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-(4-fluoroanilino)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-(4-fluoroanilino)benzamide is CC(C)C[C@H](NC(=O)c1ccccc1Nc1ccc(F)cc1)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-(4-fluoroanilino)benzamide?
The InChIKey is QVMFINQIGDAPQM-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-18(2)16-25(29(38)33-24(26(35)27(31)36)17-19-8-4-3-5-9-19)34-28(37)22-10-6-7-11-23(22)32-21-14-12-20(30)13-15-21/h3-15,18,24-25,32H,16-17H2,1-2H3,(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-(4-fluoroanilino)benzamide?
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(4-fluoroanilino)benzamide has a molecular weight of 518.59 g/mol, XLogP of 3.50, 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-(4-fluoroanilino)benzamide is sourced from PubChem (CID 46853789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).