(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide

C21H29FN4O4 — CID 167001121

IUPAC(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)C(CC)(CC)NC(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H29FN4O4/c1-4-21(5-2,26-14(3)27)20(30)25-18(11-10-17(28)12-23)19(29)24-13-15-6-8-16(22)9-7-15/h6-9,12,18,23H,4-5,10-11,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,27)/b23-12+/t18-/m0/s1
InChIKeyVVWVEPASTXTUBZ-KCDOPAPYSA-N
MW420.49 g/mol
LogP1.62
Rot. Bonds12

About (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide

(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide (PubChem CID 167001121) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
PubChem CID167001121
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Name(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)C(CC)(CC)NC(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H29FN4O4/c1-4-21(5-2,26-14(3)27)20(30)25-18(11-10-17(28)12-23)19(29)24-13-15-6-8-16(22)9-7-15/h6-9,12,18,23H,4-5,10-11,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,27)/b23-12+/t18-/m0/s1
InChIKeyVVWVEPASTXTUBZ-KCDOPAPYSA-N
XLogP1.62
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide with MolForge

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Related Compounds

(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001123
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
CID 167000069
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-3-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000546
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide?
The IUPAC name of (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide (CID 167001121) is (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide?
The canonical SMILES for (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)C(CC)(CC)NC(C)=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide?
The InChIKey is VVWVEPASTXTUBZ-KCDOPAPYSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-4-21(5-2,26-14(3)27)20(30)25-18(11-10-17(28)12-23)19(29)24-13-15-6-8-16(22)9-7-15/h6-9,12,18,23H,4-5,10-11,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,27)/b23-12+/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide?
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide has a molecular weight of 420.49 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide is sourced from PubChem (CID 167001121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).