N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide

C25H29N3O7S2 — CID 70318595

About N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide

N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide (PubChem CID 70318595) has the molecular formula C25H29N3O7S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide
• PubChem CID: 70318595
• Molecular Formula: C25H29N3O7S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide
• SMILES: Cc1oncc1S(=O)(=O)N(Cc1cccs1)CC(O)C(Cc1ccccc1)NC(=O)C1COC(=O)C1C
• InChI: InChI=1S/C25H29N3O7S2/c1-16-20(15-34-25(16)31)24(30)27-21(11-18-7-4-3-5-8-18)22(29)14-28(13-19-9-6-10-36-19)37(32,33)23-12-26-35-17(23)2/h3-10,12,16,20-22,29H,11,13-15H2,1-2H3,(H,27,30)
• InChIKey: SMCSTMLLBKLWFA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide?

The IUPAC name of N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide (CID 70318595) is N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide.

What is the SMILES notation for N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide?

The canonical SMILES for N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide is Cc1oncc1S(=O)(=O)N(Cc1cccs1)CC(O)C(Cc1ccccc1)NC(=O)C1COC(=O)C1C.

What is the InChIKey of N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide?

The InChIKey is SMCSTMLLBKLWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S2/c1-16-20(15-34-25(16)31)24(30)27-21(11-18-7-4-3-5-8-18)22(29)14-28(13-19-9-6-10-36-19)37(32,33)23-12-26-35-17(23)2/h3-10,12,16,20-22,29H,11,13-15H2,1-2H3,(H,27,30).

What are the key properties of N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide?

N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-[(5-methyl-1,2-oxazol-4-yl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-methyl-5-oxooxolane-3-carboxamide is sourced from PubChem (CID 70318595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).