[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate

C25H36N3O9PS — CID 66693902

About [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate (PubChem CID 66693902) has the molecular formula C25H36N3O9PS and a molecular weight of 585.62 g/mol. Its IUPAC name is [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate
• PubChem CID: 66693902
• Molecular Formula: C25H36N3O9PS
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.19
• IUPAC Name: [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate
• SMILES: CC(C)CN(C[C@@H](OP(=O)(O)O[C@@H]1CCOC1)[C@H](Cc1ccccc1)OC(N)=O)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(32,33)22-10-8-20(26)9-11-22)16-24(37-38(30,31)36-21-12-13-34-17-21)23(35-25(27)29)14-19-6-4-3-5-7-19/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H2,27,29)(H,30,31)/t21-,23+,24-/m1/s1
• InChIKey: GOFPWYJWDSVJMJ-YFNKSVMNSA-N
• XLogP: 2.91
• TPSA: 180.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate?

The IUPAC name of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate (CID 66693902) is [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate.

What is the SMILES notation for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate?

The canonical SMILES for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate is CC(C)CN(C[C@@H](OP(=O)(O)O[C@@H]1CCOC1)[C@H](Cc1ccccc1)OC(N)=O)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate?

The InChIKey is GOFPWYJWDSVJMJ-YFNKSVMNSA-N. The full InChI is InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(32,33)22-10-8-20(26)9-11-22)16-24(37-38(30,31)36-21-12-13-34-17-21)23(35-25(27)29)14-19-6-4-3-5-7-19/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H2,27,29)(H,30,31)/t21-,23+,24-/m1/s1.

What are the key properties of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate?

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate has a molecular weight of 585.62 g/mol, XLogP of 2.91, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate is sourced from PubChem (CID 66693902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).