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

C31H34BrN3O6S — CID 46867102

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

N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 46867102) has the molecular formula C31H34BrN3O6S and a molecular weight of 656.60 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
• PubChem CID: 46867102
• Molecular Formula: C31H34BrN3O6S
• Molecular Weight: 656.60 g/mol
• Exact Mass: 655.14
• IUPAC Name: N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C31H34BrN3O6S/c1-21(2)19-34(42(40,41)24-14-12-23(32)13-15-24)20-28(36)27(18-22-8-4-3-5-9-22)33-29(37)16-17-35-30(38)25-10-6-7-11-26(25)31(35)39/h3-15,21,27-28,36H,16-20H2,1-2H3,(H,33,37)/t27-,28+/m0/s1
• InChIKey: WLWKTDJIOVPWSF-WUFINQPMSA-N
• XLogP: 3.87
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• 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 N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide?

The IUPAC name of N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 46867102) is N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=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]-3-(1,3-dioxoisoindol-2-yl)propanamide?

The InChIKey is WLWKTDJIOVPWSF-WUFINQPMSA-N. The full InChI is InChI=1S/C31H34BrN3O6S/c1-21(2)19-34(42(40,41)24-14-12-23(32)13-15-24)20-28(36)27(18-22-8-4-3-5-9-22)33-29(37)16-17-35-30(38)25-10-6-7-11-26(25)31(35)39/h3-15,21,27-28,36H,16-20H2,1-2H3,(H,33,37)/t27-,28+/m0/s1.

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

N-[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 656.60 g/mol, XLogP of 3.87, 13 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]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 46867102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).