N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C30H32BrN3O6S — CID 46867099

About N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 46867099) has the molecular formula C30H32BrN3O6S and a molecular weight of 642.57 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 46867099
• Molecular Formula: C30H32BrN3O6S
• Molecular Weight: 642.57 g/mol
• Exact Mass: 641.12
• IUPAC Name: N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C30H32BrN3O6S/c1-20(2)17-33(41(39,40)23-14-12-22(31)13-15-23)18-27(35)26(16-21-8-4-3-5-9-21)32-28(36)19-34-29(37)24-10-6-7-11-25(24)30(34)38/h3-15,20,26-27,35H,16-19H2,1-2H3,(H,32,36)/t26-,27+/m0/s1
• InChIKey: WPSMHEZMRXGQEO-RRPNLBNLSA-N
• XLogP: 3.48
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 46867099) is N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is WPSMHEZMRXGQEO-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H32BrN3O6S/c1-20(2)17-33(41(39,40)23-14-12-22(31)13-15-23)18-27(35)26(16-21-8-4-3-5-9-21)32-28(36)19-34-29(37)24-10-6-7-11-25(24)30(34)38/h3-15,20,26-27,35H,16-19H2,1-2H3,(H,32,36)/t26-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 642.57 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 46867099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).