[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C28H39N3O8S — CID 87919340

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87919340) has the molecular formula C28H39N3O8S and a molecular weight of 577.70 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 87919340
• Molecular Formula: C28H39N3O8S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.25
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc(N)c1
• InChI: InChI=1S/C28H39N3O8S/c1-3-21(4-2)39-30(40(35,36)22-12-8-11-20(29)16-22)17-26(32)24(15-19-9-6-5-7-10-19)31(28(33)34)25-18-38-27-23(25)13-14-37-27/h5-12,16,21,23-27,32H,3-4,13-15,17-18,29H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27+/m0/s1
• InChIKey: DEJTUKQEPSQDDA-AFTJIJFZSA-N
• XLogP: 3.09
• TPSA: 151.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87919340) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccc(N)c1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is DEJTUKQEPSQDDA-AFTJIJFZSA-N. The full InChI is InChI=1S/C28H39N3O8S/c1-3-21(4-2)39-30(40(35,36)22-12-8-11-20(29)16-22)17-26(32)24(15-19-9-6-5-7-10-19)31(28(33)34)25-18-38-27-23(25)13-14-37-27/h5-12,16,21,23-27,32H,3-4,13-15,17-18,29H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 577.70 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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]-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87919340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).