(4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid

C30H40ClNO6 — CID 161303715

About (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid

(4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid (PubChem CID 161303715) has the molecular formula C30H40ClNO6 and a molecular weight of 546.10 g/mol. Its IUPAC name is (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid.

Molecular Properties

• Compound Name: (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
• PubChem CID: 161303715
• Molecular Formula: C30H40ClNO6
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.25
• IUPAC Name: (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid
• SMILES: COCC(C)(C)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Cc3ccc(CO)cc3Cl)c2C2CC2)C1
• InChI: InChI=1S/C30H40ClNO6/c1-30(2,17-37-3)15-19-10-23(11-19)29-27(20-6-7-20)28(32-38-29)22(8-9-26(35)36)14-24(34)13-21-5-4-18(16-33)12-25(21)31/h4-5,12,19-20,22-23,33H,6-11,13-17H2,1-3H3,(H,35,36)/t19?,22-,23?/m0/s1
• InChIKey: VHYOPBDYRSSNBN-UTCTYZAISA-N
• XLogP: 6.40
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?

The IUPAC name of (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid (CID 161303715) is (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid.

What is the SMILES notation for (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?

The canonical SMILES for (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid is COCC(C)(C)CC1CC(c2onc([C@@H](CCC(=O)O)CC(=O)Cc3ccc(CO)cc3Cl)c2C2CC2)C1.

What is the InChIKey of (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?

The InChIKey is VHYOPBDYRSSNBN-UTCTYZAISA-N. The full InChI is InChI=1S/C30H40ClNO6/c1-30(2,17-37-3)15-19-10-23(11-19)29-27(20-6-7-20)28(32-38-29)22(8-9-26(35)36)14-24(34)13-21-5-4-18(16-33)12-25(21)31/h4-5,12,19-20,22-23,33H,6-11,13-17H2,1-3H3,(H,35,36)/t19?,22-,23?/m0/s1.

What are the key properties of (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid?

(4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid has a molecular weight of 546.10 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-[2-chloro-4-(hydroxymethyl)phenyl]-4-[4-cyclopropyl-5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 161303715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).