2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H35N3O5S2 — CID 91320741

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 91320741) has the molecular formula C28H35N3O5S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 91320741
• Molecular Formula: C28H35N3O5S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)Sc1ccc2ncsc2c1
• InChI: InChI=1S/C28H35N3O5S2/c1-18(2)14-31(38-20-8-9-22-26(13-20)37-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)36-25-16-35-27-21(25)10-11-34-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33)
• InChIKey: GPLVCFDWOILJFC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 91320741) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)Sc1ccc2ncsc2c1.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is GPLVCFDWOILJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S2/c1-18(2)14-31(38-20-8-9-22-26(13-20)37-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)36-25-16-35-27-21(25)10-11-34-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 557.74 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzothiazol-6-ylsulfanyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91320741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).