2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane

C73H104N4O22S2 — CID 157197319

About 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane

2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane (PubChem CID 157197319) has the molecular formula C73H104N4O22S2 and a molecular weight of 1453.77 g/mol. Its IUPAC name is 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane.

Molecular Properties

• Compound Name: 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane
• PubChem CID: 157197319
• Molecular Formula: C73H104N4O22S2
• Molecular Weight: 1453.77 g/mol
• Exact Mass: 1452.66
• IUPAC Name: 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane
• SMILES: C.CCOC(=O)C=CC(=O)O.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@@H]2CO[C@@H]3OCC[C@H]23)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CO[C@H]3OCC[C@@H]23)cc1.O=C(O)CC1COC2OCCC12
• InChI: InChI=1S/2C29H40N2O7S.C8H12O4.C6H8O4.CH4/c2*1-20(2)17-31(39(34,35)24-11-9-23(36-3)10-12-24)18-27(32)26(15-21-7-5-4-6-8-21)30-28(33)16-22-19-38-29-25(22)13-14-37-29;9-7(10)3-5-4-12-8-6(5)1-2-11-8;1-2-10-6(9)4-3-5(7)8;/h2*4-12,20,22,25-27,29,32H,13-19H2,1-3H3,(H,30,33);5-6,8H,1-4H2,(H,9,10);3-4H,2H2,1H3,(H,7,8);1H4/t22-,25-,26+,27-,29+;22-,25-,26-,27+,29+;;;/m10.../s1
• InChIKey: AQJXJIGXGGTZPK-UJVKZSGJSA-N
• XLogP: 6.96
• TPSA: 348.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.77
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane?

The IUPAC name of 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane (CID 157197319) is 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane.

What is the SMILES notation for 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane?

The canonical SMILES for 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane is C.CCOC(=O)C=CC(=O)O.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@@H]2CO[C@@H]3OCC[C@H]23)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2CO[C@H]3OCC[C@@H]23)cc1.O=C(O)CC1COC2OCCC12.

What is the InChIKey of 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane?

The InChIKey is AQJXJIGXGGTZPK-UJVKZSGJSA-N. The full InChI is InChI=1S/2C29H40N2O7S.C8H12O4.C6H8O4.CH4/c2*1-20(2)17-31(39(34,35)24-11-9-23(36-3)10-12-24)18-27(32)26(15-21-7-5-4-6-8-21)30-28(33)16-22-19-38-29-25(22)13-14-37-29;9-7(10)3-5-4-12-8-6(5)1-2-11-8;1-2-10-6(9)4-3-5(7)8;/h2*4-12,20,22,25-27,29,32H,13-19H2,1-3H3,(H,30,33);5-6,8H,1-4H2,(H,9,10);3-4H,2H2,1H3,(H,7,8);1H4/t22-,25-,26+,27-,29+;22-,25-,26-,27+,29+;;;/m10.../s1.

What are the key properties of 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane?

2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane has a molecular weight of 1453.77 g/mol, XLogP of 6.96, 31 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide;2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetic acid;4-ethoxy-4-oxobut-2-enoic acid;methane is sourced from PubChem (CID 157197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).