3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide

C29H33N3O6S2 — CID 56973519

About 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide

3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide (PubChem CID 56973519) has the molecular formula C29H33N3O6S2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide
• PubChem CID: 56973519
• Molecular Formula: C29H33N3O6S2
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.18
• IUPAC Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide
• SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(-c2ccno2)s1
• InChI: InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1
• InChIKey: NZSGTDKPVPLULN-KSNOWIBYSA-N
• XLogP: 4.55
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide (CID 56973519) is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(-c2ccno2)s1.

What is the InChIKey of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide?

The InChIKey is NZSGTDKPVPLULN-KSNOWIBYSA-N. The full InChI is InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1.

What are the key properties of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide?

3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 583.73 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylamino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 56973519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).