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

C28H35N3O10S — CID 69223207

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

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69223207) has the molecular formula C28H35N3O10S and a molecular weight of 605.67 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 69223207
• Molecular Formula: C28H35N3O10S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.20
• IUPAC Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)OC1CCCC1)O[C@@H]1CO[C@@H]2OCC[C@@H]21
• InChI: InChI=1S/C28H35N3O10S/c32-25(26(40-20-10-4-5-11-20)30-42(36,37)21-12-6-9-19(16-21)31(34)35)23(15-18-7-2-1-3-8-18)29-28(33)41-24-17-39-27-22(24)13-14-38-27/h1-3,6-9,12,16,20,22-27,30,32H,4-5,10-11,13-15,17H2,(H,29,33)/t22-,23+,24-,25-,26?,27+/m1/s1
• InChIKey: PCEMYELUUONQPO-RWCFRXEZSA-N
• XLogP: 2.62
• TPSA: 175.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 69223207) is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)OC1CCCC1)O[C@@H]1CO[C@@H]2OCC[C@@H]21.

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

The InChIKey is PCEMYELUUONQPO-RWCFRXEZSA-N. The full InChI is InChI=1S/C28H35N3O10S/c32-25(26(40-20-10-4-5-11-20)30-42(36,37)21-12-6-9-19(16-21)31(34)35)23(15-18-7-2-1-3-8-18)29-28(33)41-24-17-39-27-22(24)13-14-38-27/h1-3,6-9,12,16,20,22-27,30,32H,4-5,10-11,13-15,17H2,(H,29,33)/t22-,23+,24-,25-,26?,27+/m1/s1.

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

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 605.67 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69223207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).