2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid

C27H35ClN2O6 — CID 135430411

IUPAC2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(/C=N/CC(N)=O)c(C)c(Cl)c1OCC(=O)O
InChIInChI=1S/C27H35ClN2O6/c1-15(10-11-27(5)16(2)7-9-21(31)18(27)4)6-8-19-25(35)20(12-30-13-22(29)32)17(3)24(28)26(19)36-14-23(33)34/h6,10-12,16,18,35H,7-9,13-14H2,1-5H3,(H2,29,32)(H,33,34)/b11-10+,15-6+,30-12+/t16-,18+,27+/m1/s1
InChIKeyYXQZKWZUQCCFJS-VRZBTGSGSA-N
MW519.04 g/mol
LogP4.41
Rot. Bonds10

About 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid

2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid (PubChem CID 135430411) has the molecular formula C27H35ClN2O6 and a molecular weight of 519.04 g/mol. Its IUPAC name is 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
PubChem CID135430411
Molecular FormulaC27H35ClN2O6
Molecular Weight519.04 g/mol
Exact Mass518.22
IUPAC Name2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(/C=N/CC(N)=O)c(C)c(Cl)c1OCC(=O)O
InChIInChI=1S/C27H35ClN2O6/c1-15(10-11-27(5)16(2)7-9-21(31)18(27)4)6-8-19-25(35)20(12-30-13-22(29)32)17(3)24(28)26(19)36-14-23(33)34/h6,10-12,16,18,35H,7-9,13-14H2,1-5H3,(H2,29,32)(H,33,34)/b11-10+,15-6+,30-12+/t16-,18+,27+/m1/s1
InChIKeyYXQZKWZUQCCFJS-VRZBTGSGSA-N
XLogP4.41
TPSA139.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic 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 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid (CID 135430411) is 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid is CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(/C=N/CC(N)=O)c(C)c(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The InChIKey is YXQZKWZUQCCFJS-VRZBTGSGSA-N. The full InChI is InChI=1S/C27H35ClN2O6/c1-15(10-11-27(5)16(2)7-9-21(31)18(27)4)6-8-19-25(35)20(12-30-13-22(29)32)17(3)24(28)26(19)36-14-23(33)34/h6,10-12,16,18,35H,7-9,13-14H2,1-5H3,(H2,29,32)(H,33,34)/b11-10+,15-6+,30-12+/t16-,18+,27+/m1/s1.
What are the key properties of 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid has a molecular weight of 519.04 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-2-oxoethyl)iminomethyl]-2-chloro-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid is sourced from PubChem (CID 135430411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).