[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

C27H30N4O6S2 — CID 67310119

About [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 67310119) has the molecular formula C27H30N4O6S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 67310119
• Molecular Formula: C27H30N4O6S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.16
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C27H30N4O6S2/c1-18(2)16-31(17-23(32)22(28-27(33)34)15-19-7-4-3-5-8-19)39(35,36)21-12-10-20(11-13-21)25-29-26(37-30-25)24-9-6-14-38-24/h3-14,18,22-23,28,32H,15-17H2,1-2H3,(H,33,34)/t22-,23+/m0/s1
• InChIKey: QPPVQWOOMBRQHH-XZOQPEGZSA-N
• XLogP: 4.35
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (CID 67310119) is [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1.

What is the InChIKey of [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is QPPVQWOOMBRQHH-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H30N4O6S2/c1-18(2)16-31(17-23(32)22(28-27(33)34)15-19-7-4-3-5-8-19)39(35,36)21-12-10-20(11-13-21)25-29-26(37-30-25)24-9-6-14-38-24/h3-14,18,22-23,28,32H,15-17H2,1-2H3,(H,33,34)/t22-,23+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?

[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 570.69 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67310119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).