[(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C35H44N4O9S — CID 118737311

About [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 118737311) has the molecular formula C35H44N4O9S and a molecular weight of 696.82 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 118737311
• Molecular Formula: C35H44N4O9S
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.28
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](OC(=O)NCc3ccccc3)[C@H]21)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C35H44N4O9S/c1-23(2)19-39(49(43,44)27-15-13-26(36)14-16-27)20-29(40)28(17-24-9-5-3-6-10-24)38-35(42)48-31-22-46-33-32(31)30(21-45-33)47-34(41)37-18-25-11-7-4-8-12-25/h3-16,23,28-33,40H,17-22,36H2,1-2H3,(H,37,41)(H,38,42)/t28-,29+,30-,31-,32-,33+/m0/s1
• InChIKey: VPFGUBJIQMPWOM-KLGVQLDVSA-N
• XLogP: 3.28
• TPSA: 178.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 118737311) is [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC[C@H](OC(=O)NCc3ccccc3)[C@H]21)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is VPFGUBJIQMPWOM-KLGVQLDVSA-N. The full InChI is InChI=1S/C35H44N4O9S/c1-23(2)19-39(49(43,44)27-15-13-26(36)14-16-27)20-29(40)28(17-24-9-5-3-6-10-24)38-35(42)48-31-22-46-33-32(31)30(21-45-33)47-34(41)37-18-25-11-7-4-8-12-25/h3-16,23,28-33,40H,17-22,36H2,1-2H3,(H,37,41)(H,38,42)/t28-,29+,30-,31-,32-,33+/m0/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 696.82 g/mol, XLogP of 3.28, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118737311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).