5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid

C19H21ClFN3O7 — CID 3800405

IUPAC5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C1=CC(NC(=O)c2ccc(F)c(Cl)c2)C(O)C(O)C1
InChIInChI=1S/C19H21ClFN3O7/c20-10-5-8(1-2-11(10)21)18(30)24-13-6-9(7-14(25)16(13)28)19(31)23-12(17(22)29)3-4-15(26)27/h1-2,5-6,12-14,16,25,28H,3-4,7H2,(H2,22,29)(H,23,31)(H,24,30)(H,26,27)
InChIKeyXYYONMMHAIGPLM-UHFFFAOYSA-N
MW457.84 g/mol
LogP-0.54
Rot. Bonds8

About 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid

5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 3800405) has the molecular formula C19H21ClFN3O7 and a molecular weight of 457.84 g/mol. Its IUPAC name is 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
PubChem CID3800405
Molecular FormulaC19H21ClFN3O7
Molecular Weight457.84 g/mol
Exact Mass457.11
IUPAC Name5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C1=CC(NC(=O)c2ccc(F)c(Cl)c2)C(O)C(O)C1
InChIInChI=1S/C19H21ClFN3O7/c20-10-5-8(1-2-11(10)21)18(30)24-13-6-9(7-14(25)16(13)28)19(31)23-12(17(22)29)3-4-15(26)27/h1-2,5-6,12-14,16,25,28H,3-4,7H2,(H2,22,29)(H,23,31)(H,24,30)(H,26,27)
InChIKeyXYYONMMHAIGPLM-UHFFFAOYSA-N
XLogP-0.54
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid (CID 3800405) is 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C1=CC(NC(=O)c2ccc(F)c(Cl)c2)C(O)C(O)C1.
What is the InChIKey of 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is XYYONMMHAIGPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O7/c20-10-5-8(1-2-11(10)21)18(30)24-13-6-9(7-14(25)16(13)28)19(31)23-12(17(22)29)3-4-15(26)27/h1-2,5-6,12-14,16,25,28H,3-4,7H2,(H2,22,29)(H,23,31)(H,24,30)(H,26,27).
What are the key properties of 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid?
5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 457.84 g/mol, XLogP of -0.54, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3800405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).