N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide

C25H31FN4O3 — CID 44529415

IUPACN-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide
SMILESCC(=O)N/N=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O3/c1-17(2)15-23(29-24(32)20-10-12-21(26)13-11-20)25(33)28-22(16-27-30-18(3)31)14-9-19-7-5-4-6-8-19/h4-8,10-13,16-17,22-23H,9,14-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/b27-16+/t22-,23-/m0/s1
InChIKeyXMPWBRRLTWCKLL-NONDXZSFSA-N
MW454.55 g/mol
LogP3.21
Rot. Bonds11

About N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide (PubChem CID 44529415) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide
PubChem CID44529415
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide
SMILESCC(=O)N/N=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H31FN4O3/c1-17(2)15-23(29-24(32)20-10-12-21(26)13-11-20)25(33)28-22(16-27-30-18(3)31)14-9-19-7-5-4-6-8-19/h4-8,10-13,16-17,22-23H,9,14-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/b27-16+/t22-,23-/m0/s1
InChIKeyXMPWBRRLTWCKLL-NONDXZSFSA-N
XLogP3.21
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(1E,2S)-1-(carbamoylhydrazinylidene)-5-(diaminomethylideneamino)pentan-2-yl]-4-methylpentanamide
CID 10006801
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 44529666
4-fluoro-N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 173354336
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
[(4S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamic acid
CID 118496591
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
4-fluoro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]benzamide
CID 7722367
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
tert-butyl N-[(5S,6E)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(carbamoylhydrazinylidene)hexyl]carbamate
CID 10438377
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-benzylbenzamide
CID 173218917

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide (CID 44529415) is N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide is CC(=O)N/N=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide?
The InChIKey is XMPWBRRLTWCKLL-NONDXZSFSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-17(2)15-23(29-24(32)20-10-12-21(26)13-11-20)25(33)28-22(16-27-30-18(3)31)14-9-19-7-5-4-6-8-19/h4-8,10-13,16-17,22-23H,9,14-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/b27-16+/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide has a molecular weight of 454.55 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1E,2S)-1-(acetylhydrazinylidene)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 44529415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).