2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid

C34H42N2O6 — CID 69102980

IUPAC2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(CC(=O)O)c(OC3CCCCC3)c2)cc1)C[C@@H](O)c1cccnc1
InChIInChI=1S/C34H42N2O6/c1-34(2,3)42-33(40)36(23-30(37)28-8-7-18-35-22-28)19-17-24-11-13-25(14-12-24)26-15-16-27(21-32(38)39)31(20-26)41-29-9-5-4-6-10-29/h7-8,11-16,18,20,22,29-30,37H,4-6,9-10,17,19,21,23H2,1-3H3,(H,38,39)/t30-/m1/s1
InChIKeyDWAHKXTVQWDCIY-SSEXGKCCSA-N
MW574.72 g/mol
LogP6.60
Rot. Bonds11

About 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid

2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid (PubChem CID 69102980) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid
PubChem CID69102980
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Name2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(CC(=O)O)c(OC3CCCCC3)c2)cc1)C[C@@H](O)c1cccnc1
InChIInChI=1S/C34H42N2O6/c1-34(2,3)42-33(40)36(23-30(37)28-8-7-18-35-22-28)19-17-24-11-13-25(14-12-24)26-15-16-27(21-32(38)39)31(20-26)41-29-9-5-4-6-10-29/h7-8,11-16,18,20,22,29-30,37H,4-6,9-10,17,19,21,23H2,1-3H3,(H,38,39)/t30-/m1/s1
InChIKeyDWAHKXTVQWDCIY-SSEXGKCCSA-N
XLogP6.60
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]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-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid (CID 69102980) is 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(CC(=O)O)c(OC3CCCCC3)c2)cc1)C[C@@H](O)c1cccnc1.
What is the InChIKey of 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid?
The InChIKey is DWAHKXTVQWDCIY-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-34(2,3)42-33(40)36(23-30(37)28-8-7-18-35-22-28)19-17-24-11-13-25(14-12-24)26-15-16-27(21-32(38)39)31(20-26)41-29-9-5-4-6-10-29/h7-8,11-16,18,20,22,29-30,37H,4-6,9-10,17,19,21,23H2,1-3H3,(H,38,39)/t30-/m1/s1.
What are the key properties of 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid?
2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid has a molecular weight of 574.72 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 69102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).