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

C31H34BrN3O6S — CID 46867362

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

(2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 46867362) has the molecular formula C31H34BrN3O6S and a molecular weight of 656.60 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
• PubChem CID: 46867362
• Molecular Formula: C31H34BrN3O6S
• Molecular Weight: 656.60 g/mol
• Exact Mass: 655.14
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H34BrN3O6S/c1-20(2)18-34(42(40,41)24-15-13-23(32)14-16-24)19-28(36)27(17-22-9-5-4-6-10-22)33-29(37)21(3)35-30(38)25-11-7-8-12-26(25)31(35)39/h4-16,20-21,27-28,36H,17-19H2,1-3H3,(H,33,37)/t21-,27-,28+/m0/s1
• InChIKey: HZYWDQTUSHTUJK-YNOBPPCASA-N
• XLogP: 3.87
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	3.87
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 (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 46867362) is (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1.

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

The InChIKey is HZYWDQTUSHTUJK-YNOBPPCASA-N. The full InChI is InChI=1S/C31H34BrN3O6S/c1-20(2)18-34(42(40,41)24-15-13-23(32)14-16-24)19-28(36)27(17-22-9-5-4-6-10-22)33-29(37)21(3)35-30(38)25-11-7-8-12-26(25)31(35)39/h4-16,20-21,27-28,36H,17-19H2,1-3H3,(H,33,37)/t21-,27-,28+/m0/s1.

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

(2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 656.60 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 46867362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).