(4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C62H61N5O11S2 — CID 158530181

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

(4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 158530181) has the molecular formula C62H61N5O11S2 and a molecular weight of 1116.33 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
• PubChem CID: 158530181
• Molecular Formula: C62H61N5O11S2
• Molecular Weight: 1116.33 g/mol
• Exact Mass: 1115.38
• IUPAC Name: (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
• SMILES: Cc1nc(-c2ccc(CCCO)cc2)sc1COc1ccc([C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccon2)cc1.Cc1nc(-c2ccc(CCCO)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
• InChI: InChI=1S/C36H35N3O6S.C26H26N2O5S/c1-24-33(46-35(37-24)28-11-9-25(10-12-28)8-5-18-40)23-43-30-15-13-27(14-16-30)31(32-17-19-45-38-32)21-34(41)39-29(22-44-36(39)42)20-26-6-3-2-4-7-26;1-17-24(34-26(27-17)20-6-4-18(5-7-20)3-2-13-29)16-32-21-10-8-19(9-11-21)22(15-25(30)31)23-12-14-33-28-23/h2-4,6-7,9-17,19,29,31,40H,5,8,18,20-23H2,1H3;4-12,14,22,29H,2-3,13,15-16H2,1H3,(H,30,31)/t29-,31-;22-/m00/s1
• InChIKey: HNGQZNZUJPWGID-XKKATIPXSA-N
• XLogP: 11.94
• TPSA: 220.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.33
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 158530181) is (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

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

The canonical SMILES for (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is Cc1nc(-c2ccc(CCCO)cc2)sc1COc1ccc([C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccon2)cc1.Cc1nc(-c2ccc(CCCO)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1.

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

The InChIKey is HNGQZNZUJPWGID-XKKATIPXSA-N. The full InChI is InChI=1S/C36H35N3O6S.C26H26N2O5S/c1-24-33(46-35(37-24)28-11-9-25(10-12-28)8-5-18-40)23-43-30-15-13-27(14-16-30)31(32-17-19-45-38-32)21-34(41)39-29(22-44-36(39)42)20-26-6-3-2-4-7-26;1-17-24(34-26(27-17)20-6-4-18(5-7-20)3-2-13-29)16-32-21-10-8-19(9-11-21)22(15-25(30)31)23-12-14-33-28-23/h2-4,6-7,9-17,19,29,31,40H,5,8,18,20-23H2,1H3;4-12,14,22,29H,2-3,13,15-16H2,1H3,(H,30,31)/t29-,31-;22-/m00/s1.

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

(4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 1116.33 g/mol, XLogP of 11.94, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 158530181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).