(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid

C20H25FN4O6 — CID 167000598

IUPAC(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O6/c1-12(26)24-17(8-9-18(28)29)20(31)25-16(7-6-15(27)10-22)19(30)23-11-13-2-4-14(21)5-3-13/h2-5,10,16-17,22H,6-9,11H2,1H3,(H,23,30)(H,24,26)(H,25,31)(H,28,29)/b22-10+/t16-,17-/m0/s1
InChIKeyNRDLTMUFJFCLFD-UIPCJRQQSA-N
MW436.44 g/mol
LogP0.30
Rot. Bonds13

About (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 167000598) has the molecular formula C20H25FN4O6 and a molecular weight of 436.44 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID167000598
Molecular FormulaC20H25FN4O6
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O6/c1-12(26)24-17(8-9-18(28)29)20(31)25-16(7-6-15(27)10-22)19(30)23-11-13-2-4-14(21)5-3-13/h2-5,10,16-17,22H,6-9,11H2,1H3,(H,23,30)(H,24,26)(H,25,31)(H,28,29)/b22-10+/t16-,17-/m0/s1
InChIKeyNRDLTMUFJFCLFD-UIPCJRQQSA-N
XLogP0.30
TPSA165.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(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-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
CID 167000069
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-3-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000546
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(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-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid (CID 167000598) is (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NRDLTMUFJFCLFD-UIPCJRQQSA-N. The full InChI is InChI=1S/C20H25FN4O6/c1-12(26)24-17(8-9-18(28)29)20(31)25-16(7-6-15(27)10-22)19(30)23-11-13-2-4-14(21)5-3-13/h2-5,10,16-17,22H,6-9,11H2,1H3,(H,23,30)(H,24,26)(H,25,31)(H,28,29)/b22-10+/t16-,17-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 436.44 g/mol, XLogP of 0.30, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167000598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).