[(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid

C33H37N3O8S — CID 123410079

About [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid

[(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid (PubChem CID 123410079) has the molecular formula C33H37N3O8S and a molecular weight of 635.74 g/mol. Its IUPAC name is [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid
• PubChem CID: 123410079
• Molecular Formula: C33H37N3O8S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.23
• IUPAC Name: [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid
• SMILES: CC(CN1C(=O)c2ccccc2C1=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C1CCOC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H37N3O8S/c1-23(20-35-31(38)27-14-8-9-15-28(27)32(35)39)19-34(45(42,43)26-12-6-3-7-13-26)21-30(37)29(18-24-10-4-2-5-11-24)36(33(40)41)25-16-17-44-22-25/h2-15,23,25,29-30,37H,16-22H2,1H3,(H,40,41)/t23?,25?,29-,30+/m0/s1
• InChIKey: KRAZDWYOMHDLIN-RBKCPKMXSA-N
• XLogP: 3.35
• TPSA: 144.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

The IUPAC name of [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid (CID 123410079) is [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

The canonical SMILES for [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid is CC(CN1C(=O)c2ccccc2C1=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C1CCOC1)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

The InChIKey is KRAZDWYOMHDLIN-RBKCPKMXSA-N. The full InChI is InChI=1S/C33H37N3O8S/c1-23(20-35-31(38)27-14-8-9-15-28(27)32(35)39)19-34(45(42,43)26-12-6-3-7-13-26)21-30(37)29(18-24-10-4-2-5-11-24)36(33(40)41)25-16-17-44-22-25/h2-15,23,25,29-30,37H,16-22H2,1H3,(H,40,41)/t23?,25?,29-,30+/m0/s1.

What are the key properties of [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid?

[(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid has a molecular weight of 635.74 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[benzenesulfonyl-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid is sourced from PubChem (CID 123410079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).