(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide

C24H30FN3O3 — CID 102330804

IUPAC(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF
InChIInChI=1S/C24H30FN3O3/c1-17(2)13-21(28-24(31)26-16-19-11-7-4-8-12-19)23(30)27-20(22(29)15-25)14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,27,30)(H2,26,28,31)/t20-,21-/m0/s1
InChIKeyHFRHUAYUFHVXNZ-SFTDATJTSA-N
MW427.52 g/mol
LogP3.17
Rot. Bonds11

About (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide

(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide (PubChem CID 102330804) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
PubChem CID102330804
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF
InChIInChI=1S/C24H30FN3O3/c1-17(2)13-21(28-24(31)26-16-19-11-7-4-8-12-19)23(30)27-20(22(29)15-25)14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,27,30)(H2,26,28,31)/t20-,21-/m0/s1
InChIKeyHFRHUAYUFHVXNZ-SFTDATJTSA-N
XLogP3.17
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
2-(benzylcarbamoylamino)-4-methyl-N-(2-oxopentan-3-yl)pentanamide
CID 166719691
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
CID 123571788
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
[(1R)-1-[[(2S)-2-[[(2S)-2-(benzylcarbamoylamino)-3-(3-chlorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661833
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
4-methyl-2-[[2-[[4-methyl-2-[[3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-(3-oxo-1-phenyloctan-2-yl)pentanamide
CID 22979372
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide (CID 102330804) is (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF.
What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The InChIKey is HFRHUAYUFHVXNZ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-17(2)13-21(28-24(31)26-16-19-11-7-4-8-12-19)23(30)27-20(22(29)15-25)14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,27,30)(H2,26,28,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide has a molecular weight of 427.52 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 102330804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).