2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid

C33H42N2O7 — CID 69240912

About 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid

2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid (PubChem CID 69240912) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid
• PubChem CID: 69240912
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid
• SMILES: COc1ccc(OC(=O)N(CCC2CCCC(OCc3nc(-c4cccc(C)c4)oc3C)C2)C(C(=O)O)C(C)C)cc1
• InChI: InChI=1S/C33H42N2O7/c1-21(2)30(32(36)37)35(33(38)42-27-14-12-26(39-5)13-15-27)17-16-24-9-7-11-28(19-24)40-20-29-23(4)41-31(34-29)25-10-6-8-22(3)18-25/h6,8,10,12-15,18,21,24,28,30H,7,9,11,16-17,19-20H2,1-5H3,(H,36,37)
• InChIKey: FJRBPVOMNOILIY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid (CID 69240912) is 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid is COc1ccc(OC(=O)N(CCC2CCCC(OCc3nc(-c4cccc(C)c4)oc3C)C2)C(C(=O)O)C(C)C)cc1.

What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid?

The InChIKey is FJRBPVOMNOILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-21(2)30(32(36)37)35(33(38)42-27-14-12-26(39-5)13-15-27)17-16-24-9-7-11-28(19-24)40-20-29-23(4)41-31(34-29)25-10-6-8-22(3)18-25/h6,8,10,12-15,18,21,24,28,30H,7,9,11,16-17,19-20H2,1-5H3,(H,36,37).

What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid?

2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid has a molecular weight of 578.71 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69240912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).