(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide

C38H52N6O7S — CID 91603237

About (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide (PubChem CID 91603237) has the molecular formula C38H52N6O7S and a molecular weight of 736.94 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide
• PubChem CID: 91603237
• Molecular Formula: C38H52N6O7S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.36
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide
• SMILES: COCc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CN=O)cc3)C(C)(C)C)C2=O)n1
• InChI: InChI=1S/C38H52N6O7S/c1-27(2)23-43(52(49,50)32-17-15-29(16-18-32)22-39-48)25-34(45)33(21-28-11-8-7-9-12-28)41-36(46)35(38(3,4)5)44-20-19-42(37(44)47)24-30-13-10-14-31(40-30)26-51-6/h7-18,27,33-35,45H,19-26H2,1-6H3,(H,41,46)/t33-,34+,35+/m0/s1
• InChIKey: HXOAYPWJVBBEDM-BMPTZRATSA-N
• XLogP: 4.58
• TPSA: 161.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide (CID 91603237) is (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide is COCc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CN=O)cc3)C(C)(C)C)C2=O)n1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide?

The InChIKey is HXOAYPWJVBBEDM-BMPTZRATSA-N. The full InChI is InChI=1S/C38H52N6O7S/c1-27(2)23-43(52(49,50)32-17-15-29(16-18-32)22-39-48)25-34(45)33(21-28-11-8-7-9-12-28)41-36(46)35(38(3,4)5)44-20-19-42(37(44)47)24-30-13-10-14-31(40-30)26-51-6/h7-18,27,33-35,45H,19-26H2,1-6H3,(H,41,46)/t33-,34+,35+/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]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide has a molecular weight of 736.94 g/mol, XLogP of 4.58, 18 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-[3-[[6-(methoxymethyl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 91603237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).