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

C33H38BrN3O6S — CID 46867364

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

(2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 46867364) has the molecular formula C33H38BrN3O6S and a molecular weight of 684.65 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)-3-methylbutanamide.

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)-3-methylbutanamide
• PubChem CID: 46867364
• Molecular Formula: C33H38BrN3O6S
• Molecular Weight: 684.65 g/mol
• Exact Mass: 683.17
• 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)-3-methylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C33H38BrN3O6S/c1-21(2)19-36(44(42,43)25-16-14-24(34)15-17-25)20-29(38)28(18-23-10-6-5-7-11-23)35-31(39)30(22(3)4)37-32(40)26-12-8-9-13-27(26)33(37)41/h5-17,21-22,28-30,38H,18-20H2,1-4H3,(H,35,39)/t28-,29+,30-/m0/s1
• InChIKey: JOVIGONUSHQMIA-JBOQNHBVSA-N
• XLogP: 4.51
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	4.51
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)-3-methylbutanamide?

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)-3-methylbutanamide (CID 46867364) is (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

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)-3-methylbutanamide?

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)-3-methylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)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)-3-methylbutanamide?

The InChIKey is JOVIGONUSHQMIA-JBOQNHBVSA-N. The full InChI is InChI=1S/C33H38BrN3O6S/c1-21(2)19-36(44(42,43)25-16-14-24(34)15-17-25)20-29(38)28(18-23-10-6-5-7-11-23)35-31(39)30(22(3)4)37-32(40)26-12-8-9-13-27(26)33(37)41/h5-17,21-22,28-30,38H,18-20H2,1-4H3,(H,35,39)/t28-,29+,30-/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)-3-methylbutanamide?

(2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 684.65 g/mol, XLogP of 4.51, 13 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)-3-methylbutanamide is sourced from PubChem (CID 46867364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).