[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C75H101N5O25S2 — CID 157351147

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 157351147) has the molecular formula C75H101N5O25S2 and a molecular weight of 1536.78 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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 157351147
• Molecular Formula: C75H101N5O25S2
• Molecular Weight: 1536.78 g/mol
• Exact Mass: 1535.62
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCO)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)(CCCCO)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C32H44N2O10S.C30H44N2O8S.C13H13NO7/c1-32(2,13-6-7-14-35)20-34(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)33-31(37)44-29-19-41-30-24(29)12-15-40-30;1-29(2,3)40-28(35)31-24(17-22-11-7-6-8-12-22)25(34)19-32(20-30(4,5)15-9-10-16-33)41(36,37)23-13-14-26-27(18-23)39-21-38-26;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h3-5,8-11,17,24-26,29-30,35-36H,6-7,12-16,18-21H2,1-2H3,(H,33,37);6-8,11-14,18,24-25,33-34H,9-10,15-17,19-21H2,1-5H3,(H,31,35);1-4,10-12H,5-7H2/t24-,25-,26+,29-,30+;24-,25+;10-,11-,12+/m000/s1
• InChIKey: BHNVYCZQVNHQOX-VXBGRXIKSA-N
• XLogP: 9.02
• TPSA: 384.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.78
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 157351147) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCO)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.CC(C)(CCCCO)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@H]2OCC[C@H]21.

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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is BHNVYCZQVNHQOX-VXBGRXIKSA-N. The full InChI is InChI=1S/C32H44N2O10S.C30H44N2O8S.C13H13NO7/c1-32(2,13-6-7-14-35)20-34(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)33-31(37)44-29-19-41-30-24(29)12-15-40-30;1-29(2,3)40-28(35)31-24(17-22-11-7-6-8-12-22)25(34)19-32(20-30(4,5)15-9-10-16-33)41(36,37)23-13-14-26-27(18-23)39-21-38-26;15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h3-5,8-11,17,24-26,29-30,35-36H,6-7,12-16,18-21H2,1-2H3,(H,33,37);6-8,11-14,18,24-25,33-34H,9-10,15-17,19-21H2,1-5H3,(H,31,35);1-4,10-12H,5-7H2/t24-,25-,26+,29-,30+;24-,25+;10-,11-,12+/m000/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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 1536.78 g/mol, XLogP of 9.02, 32 rotatable bonds, 6 hydrogen bond donors, and 25 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-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 157351147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).