[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate

C33H42N4O10S2 — CID 20774222

About [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate

[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate (PubChem CID 20774222) has the molecular formula C33H42N4O10S2 and a molecular weight of 718.85 g/mol. Its IUPAC name is [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate
• PubChem CID: 20774222
• Molecular Formula: C33H42N4O10S2
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.23
• IUPAC Name: [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate
• SMILES: CC(C)CN(CC(O)C(Cc1ccc(OS(=O)(=O)c2ccc(N)cc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C33H42N4O10S2/c1-21(2)18-37(48(40,41)26-11-5-23(34)6-12-26)19-30(38)29(36-33(39)46-31-20-45-32-28(31)15-16-44-32)17-22-3-9-25(10-4-22)47-49(42,43)27-13-7-24(35)8-14-27/h3-14,21,28-32,38H,15-20,34-35H2,1-2H3,(H,36,39)
• InChIKey: CTDCMYGKYVPNKG-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 209.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate?

The IUPAC name of [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate (CID 20774222) is [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate.

What is the SMILES notation for [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate?

The canonical SMILES for [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate is CC(C)CN(CC(O)C(Cc1ccc(OS(=O)(=O)c2ccc(N)cc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate?

The InChIKey is CTDCMYGKYVPNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O10S2/c1-21(2)18-37(48(40,41)26-11-5-23(34)6-12-26)19-30(38)29(36-33(39)46-31-20-45-32-28(31)15-16-44-32)17-22-3-9-25(10-4-22)47-49(42,43)27-13-7-24(35)8-14-27/h3-14,21,28-32,38H,15-20,34-35H2,1-2H3,(H,36,39).

What are the key properties of [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate?

[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate has a molecular weight of 718.85 g/mol, XLogP of 2.73, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxybutyl]phenyl] 4-aminobenzenesulfonate is sourced from PubChem (CID 20774222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).