[(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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C64H85N5O20S2 — CID 172917892

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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 172917892) has the molecular formula C64H85N5O20S2 and a molecular weight of 1308.53 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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 172917892
• Molecular Formula: C64H85N5O20S2
• Molecular Weight: 1308.53 g/mol
• Exact Mass: 1307.52
• 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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: C/C(CCC(C)(C)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)=N\O.CC(=O)CCC(C)(C)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
• InChI: InChI=1S/C32H43N3O10S.C32H42N2O10S/c1-21(34-38)11-13-32(2,3)19-35(46(39,40)23-9-10-27-28(16-23)44-20-43-27)17-26(36)25(15-22-7-5-4-6-8-22)33-31(37)45-29-18-42-30-24(29)12-14-41-30;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/h4-10,16,24-26,29-30,36,38H,11-15,17-20H2,1-3H3,(H,33,37);4-10,16,24-26,29-30,36H,11-15,17-20H2,1-3H3,(H,33,37)/b34-21+;/t2*24-,25-,26+,29-,30+/m00/s1
• InChIKey: CJILHQMGNPABCU-QLCFLOOXSA-N
• XLogP: 6.78
• TPSA: 315.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.53
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 172917892) 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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C/C(CCC(C)(C)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)=N\O.CC(=O)CCC(C)(C)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.

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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is CJILHQMGNPABCU-QLCFLOOXSA-N. The full InChI is InChI=1S/C32H43N3O10S.C32H42N2O10S/c1-21(34-38)11-13-32(2,3)19-35(46(39,40)23-9-10-27-28(16-23)44-20-43-27)17-26(36)25(15-22-7-5-4-6-8-22)33-31(37)45-29-18-42-30-24(29)12-14-41-30;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/h4-10,16,24-26,29-30,36,38H,11-15,17-20H2,1-3H3,(H,33,37);4-10,16,24-26,29-30,36H,11-15,17-20H2,1-3H3,(H,33,37)/b34-21+;/t2*24-,25-,26+,29-,30+/m00/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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 1308.53 g/mol, XLogP of 6.78, 28 rotatable bonds, 5 hydrogen bond donors, and 21 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-(2,2-dimethyl-5-oxohexyl)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-[(5E)-5-hydroxyimino-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 172917892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).