disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate

C24H32N3Na2O10PS — CID 59082694

About disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate

disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate (PubChem CID 59082694) has the molecular formula C24H32N3Na2O10PS and a molecular weight of 631.55 g/mol. Its IUPAC name is disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate.

Molecular Properties

• Compound Name: disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate
• PubChem CID: 59082694
• Molecular Formula: C24H32N3Na2O10PS
• Molecular Weight: 631.55 g/mol
• Exact Mass: 631.13
• IUPAC Name: disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate
• SMILES: CC(C)CN(CC(OP(=O)([O-])[O-])C(Cc1ccccc1)NC(=O)OC1COCO1)S(=O)(=O)c1ccc(N)cc1.[Na+].[Na+]
• InChI: InChI=1S/C24H34N3O10PS.2Na/c1-17(2)13-27(39(32,33)20-10-8-19(25)9-11-20)14-22(37-38(29,30)31)21(12-18-6-4-3-5-7-18)26-24(28)36-23-15-34-16-35-23;;/h3-11,17,21-23H,12-16,25H2,1-2H3,(H,26,28)(H2,29,30,31);;/q;2*+1/p-2
• InChIKey: SXHAQPFNXYEFIF-UHFFFAOYSA-L
• XLogP: -5.19
• TPSA: 192.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate?

The IUPAC name of disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate (CID 59082694) is disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate.

What is the SMILES notation for disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate?

The canonical SMILES for disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate is CC(C)CN(CC(OP(=O)([O-])[O-])C(Cc1ccccc1)NC(=O)OC1COCO1)S(=O)(=O)c1ccc(N)cc1.[Na+].[Na+].

What is the InChIKey of disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate?

The InChIKey is SXHAQPFNXYEFIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34N3O10PS.2Na/c1-17(2)13-27(39(32,33)20-10-8-19(25)9-11-20)14-22(37-38(29,30)31)21(12-18-6-4-3-5-7-18)26-24(28)36-23-15-34-16-35-23;;/h3-11,17,21-23H,12-16,25H2,1-2H3,(H,26,28)(H2,29,30,31);;/q;2*+1/p-2.

What are the key properties of disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate?

disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate has a molecular weight of 631.55 g/mol, XLogP of -5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-(1,3-dioxolan-4-yloxycarbonylamino)-4-phenylbutan-2-yl] phosphate is sourced from PubChem (CID 59082694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).