(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide

C25H31FN2O3 — CID 102330813

IUPAC(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF
InChIInChI=1S/C25H31FN2O3/c1-18(2)15-22(27-24(30)14-13-19-9-5-3-6-10-19)25(31)28-21(23(29)17-26)16-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,30)(H,28,31)/t21-,22+/m1/s1
InChIKeyJAVBZQAXUMDAIW-YADHBBJMSA-N
MW426.53 g/mol
LogP3.42
Rot. Bonds12

About (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide

(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide (PubChem CID 102330813) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
PubChem CID102330813
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF
InChIInChI=1S/C25H31FN2O3/c1-18(2)15-22(27-24(30)14-13-19-9-5-3-6-10-19)25(31)28-21(23(29)17-26)16-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,30)(H,28,31)/t21-,22+/m1/s1
InChIKeyJAVBZQAXUMDAIW-YADHBBJMSA-N
XLogP3.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(benzylcarbamoylamino)-N-[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 102330804
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
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 89339322
(2S)-N-(3-fluoro-2-oxopropyl)-3-phenyl-2-(3-phenylpropanoylamino)propanamide
CID 155550028
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2S)-2-[[(2R)-3-[2-[2-[2-[(2R)-3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 44563791
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide?
The IUPAC name of (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide (CID 102330813) is (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide is CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF.
What is the InChIKey of (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide?
The InChIKey is JAVBZQAXUMDAIW-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18(2)15-22(27-24(30)14-13-19-9-5-3-6-10-19)25(31)28-21(23(29)17-26)16-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,27,30)(H,28,31)/t21-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide?
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide has a molecular weight of 426.53 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide is sourced from PubChem (CID 102330813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).