methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate

C29H39ClN2O5 — CID 121346177

About methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate

methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate (PubChem CID 121346177) has the molecular formula C29H39ClN2O5 and a molecular weight of 531.09 g/mol. Its IUPAC name is methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
• PubChem CID: 121346177
• Molecular Formula: C29H39ClN2O5
• Molecular Weight: 531.09 g/mol
• Exact Mass: 530.25
• IUPAC Name: methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
• SMILES: COC(=O)CC[C@@H](CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)CO)C2)c1C1CC1
• InChI: InChI=1S/C29H39ClN2O5/c1-17-5-9-23(22(30)11-17)31-24(34)14-20(8-10-25(35)36-4)27-26(19-6-7-19)28(37-32-27)21-12-18(13-21)15-29(2,3)16-33/h5,9,11,18-21,33H,6-8,10,12-16H2,1-4H3,(H,31,34)/t18?,20-,21?/m0/s1
• InChIKey: DBTKEZZRBVJESA-CKHPTIKVSA-N
• XLogP: 6.48
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.09
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?

The IUPAC name of methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate (CID 121346177) is methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate.

What is the SMILES notation for methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?

The canonical SMILES for methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate is COC(=O)CC[C@@H](CC(=O)Nc1ccc(C)cc1Cl)c1noc(C2CC(CC(C)(C)CO)C2)c1C1CC1.

What is the InChIKey of methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?

The InChIKey is DBTKEZZRBVJESA-CKHPTIKVSA-N. The full InChI is InChI=1S/C29H39ClN2O5/c1-17-5-9-23(22(30)11-17)31-24(34)14-20(8-10-25(35)36-4)27-26(19-6-7-19)28(37-32-27)21-12-18(13-21)15-29(2,3)16-33/h5,9,11,18-21,33H,6-8,10,12-16H2,1-4H3,(H,31,34)/t18?,20-,21?/m0/s1.

What are the key properties of methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate?

methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate has a molecular weight of 531.09 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(3-hydroxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate is sourced from PubChem (CID 121346177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).