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

C34H42N4O10S2 — CID 58008519

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 58008519) has the molecular formula C34H42N4O10S2 and a molecular weight of 730.86 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58008519
• Molecular Formula: C34H42N4O10S2
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.23
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C34H42N4O10S2/c1-23(2)20-37(50(44,45)28-13-9-24(3)10-14-28)21-31(36-49(42,43)27-15-11-26(12-16-27)38(40)41)30(19-25-7-5-4-6-8-25)35-34(39)48-32-22-47-33-29(32)17-18-46-33/h4-16,23,29-33,36H,17-22H2,1-3H3,(H,35,39)/t29-,30-,31+,32-,33+/m0/s1
• InChIKey: FRIMEUMFEWWGLO-NKVOBILMSA-N
• XLogP: 4.00
• TPSA: 183.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 58008519) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

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

The InChIKey is FRIMEUMFEWWGLO-NKVOBILMSA-N. The full InChI is InChI=1S/C34H42N4O10S2/c1-23(2)20-37(50(44,45)28-13-9-24(3)10-14-28)21-31(36-49(42,43)27-15-11-26(12-16-27)38(40)41)30(19-25-7-5-4-6-8-25)35-34(39)48-32-22-47-33-29(32)17-18-46-33/h4-16,23,29-33,36H,17-22H2,1-3H3,(H,35,39)/t29-,30-,31+,32-,33+/m0/s1.

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 730.86 g/mol, XLogP of 4.00, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58008519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).