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

C32H36BrN3O6S — CID 46867235

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

N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 46867235) has the molecular formula C32H36BrN3O6S and a molecular weight of 670.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• PubChem CID: 46867235
• Molecular Formula: C32H36BrN3O6S
• Molecular Weight: 670.63 g/mol
• Exact Mass: 669.15
• IUPAC Name: N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C32H36BrN3O6S/c1-22(2)20-35(43(41,42)25-16-14-24(33)15-17-25)21-29(37)28(19-23-9-4-3-5-10-23)34-30(38)13-8-18-36-31(39)26-11-6-7-12-27(26)32(36)40/h3-7,9-12,14-17,22,28-29,37H,8,13,18-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
• InChIKey: JALASGXEAJYZTA-URLMMPGGSA-N
• XLogP: 4.26
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	4.26
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]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The IUPAC name of N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 46867235) is N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCCN1C(=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]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The InChIKey is JALASGXEAJYZTA-URLMMPGGSA-N. The full InChI is InChI=1S/C32H36BrN3O6S/c1-22(2)20-35(43(41,42)25-16-14-24(33)15-17-25)21-29(37)28(19-23-9-4-3-5-10-23)34-30(38)13-8-18-36-31(39)26-11-6-7-12-27(26)32(36)40/h3-7,9-12,14-17,22,28-29,37H,8,13,18-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1.

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

N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 670.63 g/mol, XLogP of 4.26, 14 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]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 46867235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).