cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid

C25H39FN2O6 — CID 142928564

IUPACcyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid
SMILESC1CCCCC1.CC.COc1ccc(C)cc1CC(=O)NCC(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C17H21FN2O6.C6H12.C2H6/c1-10-3-4-14(26-2)11(5-10)6-15(22)19-9-16(23)20-12(7-17(24)25)13(21)8-18;1-2-4-6-5-3-1;1-2/h3-5,12H,6-9H2,1-2H3,(H,19,22)(H,20,23)(H,24,25);1-6H2;1-2H3
InChIKeyKLJKQKOTEZPOLF-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.53
Rot. Bonds10

About cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid

cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid (PubChem CID 142928564) has the molecular formula C25H39FN2O6 and a molecular weight of 482.59 g/mol. Its IUPAC name is cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Namecyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid
PubChem CID142928564
Molecular FormulaC25H39FN2O6
Molecular Weight482.59 g/mol
Exact Mass482.28
IUPAC Namecyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid
SMILESC1CCCCC1.CC.COc1ccc(C)cc1CC(=O)NCC(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C17H21FN2O6.C6H12.C2H6/c1-10-3-4-14(26-2)11(5-10)6-15(22)19-9-16(23)20-12(7-17(24)25)13(21)8-18;1-2-4-6-5-3-1;1-2/h3-5,12H,6-9H2,1-2H3,(H,19,22)(H,20,23)(H,24,25);1-6H2;1-2H3
InChIKeyKLJKQKOTEZPOLF-UHFFFAOYSA-N
XLogP3.53
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid?
The IUPAC name of cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid (CID 142928564) is cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid?
The canonical SMILES for cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid is C1CCCCC1.CC.COc1ccc(C)cc1CC(=O)NCC(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid?
The InChIKey is KLJKQKOTEZPOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O6.C6H12.C2H6/c1-10-3-4-14(26-2)11(5-10)6-15(22)19-9-16(23)20-12(7-17(24)25)13(21)8-18;1-2-4-6-5-3-1;1-2/h3-5,12H,6-9H2,1-2H3,(H,19,22)(H,20,23)(H,24,25);1-6H2;1-2H3.
What are the key properties of cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid?
cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid has a molecular weight of 482.59 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 142928564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).