(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid

C33H34N2O7 — CID 58693750

About (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid

(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid (PubChem CID 58693750) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
• PubChem CID: 58693750
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
• SMILES: COc1ccc(OC(=O)N2[C@H](C(=O)O)CCCC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
• InChI: InChI=1S/C33H34N2O7/c1-22-28(34-31(41-22)24-8-4-3-5-9-24)20-21-40-26-14-12-23(13-15-26)29-10-6-7-11-30(32(36)37)35(29)33(38)42-27-18-16-25(39-2)17-19-27/h3-5,8-9,12-19,29-30H,6-7,10-11,20-21H2,1-2H3,(H,36,37)/t29-,30-/m0/s1
• InChIKey: ABMSPQCPSLRQGB-KYJUHHDHSA-N
• XLogP: 6.85
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid?

The IUPAC name of (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid (CID 58693750) is (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid.

What is the SMILES notation for (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid?

The canonical SMILES for (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid is COc1ccc(OC(=O)N2[C@H](C(=O)O)CCCC[C@H]2c2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.

What is the InChIKey of (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid?

The InChIKey is ABMSPQCPSLRQGB-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-22-28(34-31(41-22)24-8-4-3-5-9-24)20-21-40-26-14-12-23(13-15-26)29-10-6-7-11-30(32(36)37)35(29)33(38)42-27-18-16-25(39-2)17-19-27/h3-5,8-9,12-19,29-30H,6-7,10-11,20-21H2,1-2H3,(H,36,37)/t29-,30-/m0/s1.

What are the key properties of (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid?

(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid is sourced from PubChem (CID 58693750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).