(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide

C38H49N7O7S2 — CID 91544748

About (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 91544748) has the molecular formula C38H49N7O7S2 and a molecular weight of 779.99 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
• PubChem CID: 91544748
• Molecular Formula: C38H49N7O7S2
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.31
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide
• SMILES: Cc1cc(-c2nc(CN3CCN([C@H](C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(CN=O)cc4)C(C)(C)C)C3=O)cs2)no1
• InChI: InChI=1S/C38H49N7O7S2/c1-25(2)21-44(54(50,51)30-14-12-28(13-15-30)20-39-49)23-33(46)31(19-27-10-8-7-9-11-27)41-35(47)34(38(4,5)6)45-17-16-43(37(45)48)22-29-24-53-36(40-29)32-18-26(3)52-42-32/h7-15,18,24-25,31,33-34,46H,16-17,19-23H2,1-6H3,(H,41,47)/t31-,33+,34+/m0/s1
• InChIKey: AKHFQPZOBDOHTK-HEAIWMBWSA-N
• XLogP: 5.46
• TPSA: 178.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 91544748) is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide is Cc1cc(-c2nc(CN3CCN([C@H](C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(CN=O)cc4)C(C)(C)C)C3=O)cs2)no1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

The InChIKey is AKHFQPZOBDOHTK-HEAIWMBWSA-N. The full InChI is InChI=1S/C38H49N7O7S2/c1-25(2)21-44(54(50,51)30-14-12-28(13-15-30)20-39-49)23-33(46)31(19-27-10-8-7-9-11-27)41-35(47)34(38(4,5)6)45-17-16-43(37(45)48)22-29-24-53-36(40-29)32-18-26(3)52-42-32/h7-15,18,24-25,31,33-34,46H,16-17,19-23H2,1-6H3,(H,41,47)/t31-,33+,34+/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 779.99 g/mol, XLogP of 5.46, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[3-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 91544748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).