2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

C31H46N4O7S — CID 134815284

About 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 134815284) has the molecular formula C31H46N4O7S and a molecular weight of 618.80 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 134815284
• Molecular Formula: C31H46N4O7S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.31
• IUPAC Name: 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C31H46N4O7S/c1-23(2)17-35(43(40,41)27-12-10-25(21-36)11-13-27)18-29(37)28(16-24-8-6-5-7-9-24)32-30(38)19-34(20-31(39)33(3)4)26-14-15-42-22-26/h5-13,23,26,28-29,36-37H,14-22H2,1-4H3,(H,32,38)/t26-,28-,29+/m0/s1
• InChIKey: ZDLJPCZVCUARCR-PIZZNKLWSA-N
• XLogP: 1.09
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 134815284) is 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1.

What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is ZDLJPCZVCUARCR-PIZZNKLWSA-N. The full InChI is InChI=1S/C31H46N4O7S/c1-23(2)17-35(43(40,41)27-12-10-25(21-36)11-13-27)18-29(37)28(16-24-8-6-5-7-9-24)32-30(38)19-34(20-31(39)33(3)4)26-14-15-42-22-26/h5-13,23,26,28-29,36-37H,14-22H2,1-4H3,(H,32,38)/t26-,28-,29+/m0/s1.

What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 618.80 g/mol, XLogP of 1.09, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 134815284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).