(5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid

C28H34ClN3O5 — CID 121346183

About (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid

(5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid (PubChem CID 121346183) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 g/mol. Its IUPAC name is (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid
• PubChem CID: 121346183
• Molecular Formula: C28H34ClN3O5
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.22
• IUPAC Name: (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid
• SMILES: Cc1ccc(NC(=O)C[C@H](CCCC(=O)O)c2noc(-c3cc(CCC(C)C)on3)c2C2CC2)c(Cl)c1
• InChI: InChI=1S/C28H34ClN3O5/c1-16(2)7-11-20-15-23(31-36-20)28-26(18-9-10-18)27(32-37-28)19(5-4-6-25(34)35)14-24(33)30-22-12-8-17(3)13-21(22)29/h8,12-13,15-16,18-19H,4-7,9-11,14H2,1-3H3,(H,30,33)(H,34,35)/t19-/m0/s1
• InChIKey: WPRGUUGXYUCAMX-IBGZPJMESA-N
• XLogP: 7.12
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid?

The IUPAC name of (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid (CID 121346183) is (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid.

What is the SMILES notation for (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid?

The canonical SMILES for (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid is Cc1ccc(NC(=O)C[C@H](CCCC(=O)O)c2noc(-c3cc(CCC(C)C)on3)c2C2CC2)c(Cl)c1.

What is the InChIKey of (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid?

The InChIKey is WPRGUUGXYUCAMX-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-16(2)7-11-20-15-23(31-36-20)28-26(18-9-10-18)27(32-37-28)19(5-4-6-25(34)35)14-24(33)30-22-12-8-17(3)13-21(22)29/h8,12-13,15-16,18-19H,4-7,9-11,14H2,1-3H3,(H,30,33)(H,34,35)/t19-/m0/s1.

What are the key properties of (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid?

(5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid has a molecular weight of 528.05 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-(2-chloro-4-methylanilino)-5-[4-cyclopropyl-5-[5-(3-methylbutyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-7-oxoheptanoic acid is sourced from PubChem (CID 121346183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).