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

C34H40BrN3O6S — CID 46867492

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

(2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 46867492) has the molecular formula C34H40BrN3O6S and a molecular weight of 698.68 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)-4-methylpentanamide.

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)-4-methylpentanamide
• PubChem CID: 46867492
• Molecular Formula: C34H40BrN3O6S
• Molecular Weight: 698.68 g/mol
• Exact Mass: 697.18
• 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)-4-methylpentanamide
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C34H40BrN3O6S/c1-22(2)18-30(38-33(41)27-12-8-9-13-28(27)34(38)42)32(40)36-29(19-24-10-6-5-7-11-24)31(39)21-37(20-23(3)4)45(43,44)26-16-14-25(35)15-17-26/h5-17,22-23,29-31,39H,18-21H2,1-4H3,(H,36,40)/t29-,30-,31+/m0/s1
• InChIKey: NNHQWBVOAKUMRK-RWSKJCERSA-N
• XLogP: 4.90
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.68
LogP ≤ 5	4.90
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)-4-methylpentanamide?

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)-4-methylpentanamide (CID 46867492) is (2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

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)-4-methylpentanamide?

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)-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O.

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)-4-methylpentanamide?

The InChIKey is NNHQWBVOAKUMRK-RWSKJCERSA-N. The full InChI is InChI=1S/C34H40BrN3O6S/c1-22(2)18-30(38-33(41)27-12-8-9-13-28(27)34(38)42)32(40)36-29(19-24-10-6-5-7-11-24)31(39)21-37(20-23(3)4)45(43,44)26-16-14-25(35)15-17-26/h5-17,22-23,29-31,39H,18-21H2,1-4H3,(H,36,40)/t29-,30-,31+/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)-4-methylpentanamide?

(2S)-N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 698.68 g/mol, XLogP of 4.90, 14 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)-4-methylpentanamide is sourced from PubChem (CID 46867492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).