2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C65H87N5O20S2 — CID 172982869

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 172982869) has the molecular formula C65H87N5O20S2 and a molecular weight of 1322.56 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 172982869
• Molecular Formula: C65H87N5O20S2
• Molecular Weight: 1322.56 g/mol
• Exact Mass: 1321.54
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)CCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.CO/N=C(\C)CCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H45N3O10S.C32H42N2O10S/c1-22(35-41-4)12-14-33(2,3)20-36(47(39,40)24-10-11-28-29(17-24)45-21-44-28)18-27(37)26(16-23-8-6-5-7-9-23)34-32(38)46-30-19-43-31-25(30)13-15-42-31;1-21(35)11-13-32(2,3)19-34(45(38,39)23-9-10-27-28(16-23)43-20-42-27)17-26(36)25(15-22-7-5-4-6-8-22)33-31(37)44-29-18-41-30-24(29)12-14-40-30/h5-11,17,25-27,30-31,37H,12-16,18-21H2,1-4H3,(H,34,38);4-10,16,24-26,29-30,36H,11-15,17-20H2,1-3H3,(H,33,37)/b35-22+;/t25?,26-,27?,30?,31?;24?,25-,26?,29?,30?/m00/s1
• InChIKey: MLVGVXIEQAIZIN-OTUINHTHSA-N
• XLogP: 6.96
• TPSA: 304.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.56
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 172982869) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)CCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.CO/N=C(\C)CCC(C)(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is MLVGVXIEQAIZIN-OTUINHTHSA-N. The full InChI is InChI=1S/C33H45N3O10S.C32H42N2O10S/c1-22(35-41-4)12-14-33(2,3)20-36(47(39,40)24-10-11-28-29(17-24)45-21-44-28)18-27(37)26(16-23-8-6-5-7-9-23)34-32(38)46-30-19-43-31-25(30)13-15-42-31;1-21(35)11-13-32(2,3)19-34(45(38,39)23-9-10-27-28(16-23)43-20-42-27)17-26(36)25(15-22-7-5-4-6-8-22)33-31(37)44-29-18-41-30-24(29)12-14-40-30/h5-11,17,25-27,30-31,37H,12-16,18-21H2,1-4H3,(H,34,38);4-10,16,24-26,29-30,36H,11-15,17-20H2,1-3H3,(H,33,37)/b35-22+;/t25?,26-,27?,30?,31?;24?,25-,26?,29?,30?/m00/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 1322.56 g/mol, XLogP of 6.96, 29 rotatable bonds, 4 hydrogen bond donors, and 21 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-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[(5E)-5-methoxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 172982869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).