N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C30H36N4O8S2 — CID 145483989

About N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 145483989) has the molecular formula C30H36N4O8S2 and a molecular weight of 644.77 g/mol. Its IUPAC name is N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 145483989
• Molecular Formula: C30H36N4O8S2
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.20
• IUPAC Name: N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
• SMILES: CCCCN(C[C@@H](O)C(Cc1ccccc1)NC(=O)C1CN(Cc2csc(C)n2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H36N4O8S2/c1-3-4-12-34(44(38,39)23-10-11-26-27(14-23)41-19-40-26)16-25(35)24(13-21-8-6-5-7-9-21)32-29(36)28-17-33(30(37)42-28)15-22-18-43-20(2)31-22/h5-11,14,18,24-25,28,35H,3-4,12-13,15-17,19H2,1-2H3,(H,32,36)/t24?,25-,28?/m1/s1
• InChIKey: IXGSUIKDQFBXEO-SVCIWQBCSA-N
• XLogP: 3.08
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 145483989) is N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is CCCCN(C[C@@H](O)C(Cc1ccccc1)NC(=O)C1CN(Cc2csc(C)n2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is IXGSUIKDQFBXEO-SVCIWQBCSA-N. The full InChI is InChI=1S/C30H36N4O8S2/c1-3-4-12-34(44(38,39)23-10-11-26-27(14-23)41-19-40-26)16-25(35)24(13-21-8-6-5-7-9-21)32-29(36)28-17-33(30(37)42-28)15-22-18-43-20(2)31-22/h5-11,14,18,24-25,28,35H,3-4,12-13,15-17,19H2,1-2H3,(H,32,36)/t24?,25-,28?/m1/s1.

What are the key properties of N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?

N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 644.77 g/mol, XLogP of 3.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(butyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 145483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).