(4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane

C66H71N3O9S2 — CID 158229075

About (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane

(4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane (PubChem CID 158229075) has the molecular formula C66H71N3O9S2 and a molecular weight of 1114.44 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane
• PubChem CID: 158229075
• Molecular Formula: C66H71N3O9S2
• Molecular Weight: 1114.44 g/mol
• Exact Mass: 1113.46
• IUPAC Name: (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane
• SMILES: C.C.CCCCc1ccc(-c2ccc(COc3ccc([C@H](CC(=O)N4C(=O)OC[C@@H]4Cc4ccccc4)c4ccon4)cc3)s2)cc1.CCCCc1ccc(-c2ccc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)s2)cc1
• InChI: InChI=1S/C37H36N2O5S.C27H27NO4S.2CH4/c1-2-3-7-26-10-12-29(13-11-26)35-19-18-32(45-35)25-42-31-16-14-28(15-17-31)33(34-20-21-44-38-34)23-36(40)39-30(24-43-37(39)41)22-27-8-5-4-6-9-27;1-2-3-4-19-5-7-21(8-6-19)26-14-13-23(33-26)18-31-22-11-9-20(10-12-22)24(17-27(29)30)25-15-16-32-28-25;;/h4-6,8-21,30,33H,2-3,7,22-25H2,1H3;5-16,24H,2-4,17-18H2,1H3,(H,29,30);2*1H4/t30-,33-;24-;;/m00../s1
• InChIKey: GEDSCMZUJKMLFM-PSPGFZRZSA-N
• XLogP: 16.64
• TPSA: 154.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.44
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane?

The IUPAC name of (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane (CID 158229075) is (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane.

What is the SMILES notation for (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane?

The canonical SMILES for (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane is C.C.CCCCc1ccc(-c2ccc(COc3ccc([C@H](CC(=O)N4C(=O)OC[C@@H]4Cc4ccccc4)c4ccon4)cc3)s2)cc1.CCCCc1ccc(-c2ccc(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)s2)cc1.

What is the InChIKey of (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane?

The InChIKey is GEDSCMZUJKMLFM-PSPGFZRZSA-N. The full InChI is InChI=1S/C37H36N2O5S.C27H27NO4S.2CH4/c1-2-3-7-26-10-12-29(13-11-26)35-19-18-32(45-35)25-42-31-16-14-28(15-17-31)33(34-20-21-44-38-34)23-36(40)39-30(24-43-37(39)41)22-27-8-5-4-6-9-27;1-2-3-4-19-5-7-21(8-6-19)26-14-13-23(33-26)18-31-22-11-9-20(10-12-22)24(17-27(29)30)25-15-16-32-28-25;;/h4-6,8-21,30,33H,2-3,7,22-25H2,1H3;5-16,24H,2-4,17-18H2,1H3,(H,29,30);2*1H4/t30-,33-;24-;;/m00../s1.

What are the key properties of (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane?

(4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane has a molecular weight of 1114.44 g/mol, XLogP of 16.64, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[5-(4-butylphenyl)thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;methane is sourced from PubChem (CID 158229075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).