2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C28H38N2O5 — CID 58864622

IUPAC2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCCNC(=O)N(CCO[C@H]1CCC[C@@H](OCc2cccc(C)c2C(=O)O)C1)Cc1ccc(C)cc1
InChIInChI=1S/C28H38N2O5/c1-4-29-28(33)30(18-22-13-11-20(2)12-14-22)15-16-34-24-9-6-10-25(17-24)35-19-23-8-5-7-21(3)26(23)27(31)32/h5,7-8,11-14,24-25H,4,6,9-10,15-19H2,1-3H3,(H,29,33)(H,31,32)/t24-,25+/m0/s1
InChIKeyVAXOYDSYCNVKTP-LOSJGSFVSA-N
MW482.62 g/mol
LogP5.08
Rot. Bonds11

About 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 58864622) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID58864622
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCCNC(=O)N(CCO[C@H]1CCC[C@@H](OCc2cccc(C)c2C(=O)O)C1)Cc1ccc(C)cc1
InChIInChI=1S/C28H38N2O5/c1-4-29-28(33)30(18-22-13-11-20(2)12-14-22)15-16-34-24-9-6-10-25(17-24)35-19-23-8-5-7-21(3)26(23)27(31)32/h5,7-8,11-14,24-25H,4,6,9-10,15-19H2,1-3H3,(H,29,33)(H,31,32)/t24-,25+/m0/s1
InChIKeyVAXOYDSYCNVKTP-LOSJGSFVSA-N
XLogP5.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 58864622) is 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is CCNC(=O)N(CCO[C@H]1CCC[C@@H](OCc2cccc(C)c2C(=O)O)C1)Cc1ccc(C)cc1.
What is the InChIKey of 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is VAXOYDSYCNVKTP-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-4-29-28(33)30(18-22-13-11-20(2)12-14-22)15-16-34-24-9-6-10-25(17-24)35-19-23-8-5-7-21(3)26(23)27(31)32/h5,7-8,11-14,24-25H,4,6,9-10,15-19H2,1-3H3,(H,29,33)(H,31,32)/t24-,25+/m0/s1.
What are the key properties of 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 482.62 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 58864622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).