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

C19H25FN4O4 — CID 167000069

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O4/c1-12(2)18(27)23-11-17(26)24-16(8-7-15(25)9-21)19(28)22-10-13-3-5-14(20)6-4-13/h3-6,9,12,16,21H,7-8,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)/b21-9+/t16-/m0/s1
InChIKeyYYPIZZREWGQRRN-BCUFPXHISA-N
MW392.43 g/mol
LogP0.70
Rot. Bonds11

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

(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide (PubChem CID 167000069) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
PubChem CID167000069
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O4/c1-12(2)18(27)23-11-17(26)24-16(8-7-15(25)9-21)19(28)22-10-13-3-5-14(20)6-4-13/h3-6,9,12,16,21H,7-8,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)/b21-9+/t16-/m0/s1
InChIKeyYYPIZZREWGQRRN-BCUFPXHISA-N
XLogP0.70
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-3-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000546
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
(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)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
CID 177371458
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001123

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide (CID 167000069) is (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)C(C)C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide?
The InChIKey is YYPIZZREWGQRRN-BCUFPXHISA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-12(2)18(27)23-11-17(26)24-16(8-7-15(25)9-21)19(28)22-10-13-3-5-14(20)6-4-13/h3-6,9,12,16,21H,7-8,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)/b21-9+/t16-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide?
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide has a molecular weight of 392.43 g/mol, XLogP of 0.70, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide is sourced from PubChem (CID 167000069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).