[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C30H47N4O9PS — CID 59326257

About [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59326257) has the molecular formula C30H47N4O9PS and a molecular weight of 670.77 g/mol. Its IUPAC name is [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 59326257
• Molecular Formula: C30H47N4O9PS
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.28
• IUPAC Name: [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC(C)CN(C[C@@H](OP(=O)([O-])OCC[N+](C)(C)C)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H47N4O9PS/c1-23(2)20-33(45(38,39)27-13-11-25(31)12-14-27)21-29(43-44(36,37)41-18-16-34(3,4)5)28(19-24-9-7-6-8-10-24)32-30(35)42-26-15-17-40-22-26/h6-14,23,26,28-29H,15-22,31H2,1-5H3,(H-,32,35,36,37)/t26-,28-,29+/m0/s1
• InChIKey: OKIAJOVJDYXULO-PIZZNKLWSA-N
• XLogP: 2.62
• TPSA: 169.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 59326257) is [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CC(C)CN(C[C@@H](OP(=O)([O-])OCC[N+](C)(C)C)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OKIAJOVJDYXULO-PIZZNKLWSA-N. The full InChI is InChI=1S/C30H47N4O9PS/c1-23(2)20-33(45(38,39)27-13-11-25(31)12-14-27)21-29(43-44(36,37)41-18-16-34(3,4)5)28(19-24-9-7-6-8-10-24)32-30(35)42-26-15-17-40-22-26/h6-14,23,26,28-29H,15-22,31H2,1-5H3,(H-,32,35,36,37)/t26-,28-,29+/m0/s1.

What are the key properties of [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 670.77 g/mol, XLogP of 2.62, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59326257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).