(Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

C34H35N3O5S — CID 135020832

About (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

(Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 135020832) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
• PubChem CID: 135020832
• Molecular Formula: C34H35N3O5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.23
• IUPAC Name: (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
• SMILES: O=C(O)/C=C\C(=O)N(CCc1ccccc1)C(CSc1ccccc1)c1nc(Cc2ccccc2)c(N2CCOCC2)o1
• InChI: InChI=1S/C34H35N3O5S/c38-31(16-17-32(39)40)37(19-18-26-10-4-1-5-11-26)30(25-43-28-14-8-3-9-15-28)33-35-29(24-27-12-6-2-7-13-27)34(42-33)36-20-22-41-23-21-36/h1-17,30H,18-25H2,(H,39,40)/b17-16-
• InChIKey: YWGYRIBESLHBRI-MSUUIHNZSA-N
• XLogP: 5.65
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid (CID 135020832) is (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N(CCc1ccccc1)C(CSc1ccccc1)c1nc(Cc2ccccc2)c(N2CCOCC2)o1.

What is the InChIKey of (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?

The InChIKey is YWGYRIBESLHBRI-MSUUIHNZSA-N. The full InChI is InChI=1S/C34H35N3O5S/c38-31(16-17-32(39)40)37(19-18-26-10-4-1-5-11-26)30(25-43-28-14-8-3-9-15-28)33-35-29(24-27-12-6-2-7-13-27)34(42-33)36-20-22-41-23-21-36/h1-17,30H,18-25H2,(H,39,40)/b17-16-.

What are the key properties of (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?

(Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 597.74 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-2-phenylsulfanylethyl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 135020832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).