[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

C59H80N6O17S2 — CID 160983192

About [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 160983192) has the molecular formula C59H80N6O17S2 and a molecular weight of 1227.56 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 160983192
• Molecular Formula: C59H80N6O17S2
• Molecular Weight: 1227.56 g/mol
• Exact Mass: 1226.62
• IUPAC Name: [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
• SMILES: CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.[2H]C1([2H])O[C@]2([2H])OC([2H])([2H])[C@]([2H])(OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@]2([2H])C1([2H])[2H].[2H]C1([2H])O[C@]2([2H])OC([2H])([2H])[C@]([2H])(OC(=O)ON3C(=O)CCC3=O)[C@]2([2H])C1([2H])[2H]
• InChI: InChI=1S/C28H38N2O7S.C20H29N3O3S.C11H13NO7/c1-19(2)16-30(38(33,34)23-10-8-22(29)9-11-23)17-25(31)21(14-20-6-4-3-5-7-20)15-27(32)37-26-18-36-28-24(26)12-13-35-28;1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16;13-8-1-2-9(14)12(8)19-11(15)18-7-5-17-10-6(7)3-4-16-10/h3-11,19,21,24-26,28,31H,12-18,29H2,1-2H3;3-11,15,19-20,24H,12-14,21-22H2,1-2H3;6-7,10H,1-5H2/t21-,24+,25-,26+,28-;19-,20+;6-,7-,10+/m100/s1/i12D2,13D2,18D2,24D,26D,28D;;3D2,4D2,5D2,6D,7D,10D
• InChIKey: SZTYLJRBEHDOQO-VYRPRHGWSA-N
• XLogP: 4.64
• TPSA: 329.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 160983192) is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.[2H]C1([2H])O[C@]2([2H])OC([2H])([2H])[C@]([2H])(OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@]2([2H])C1([2H])[2H].[2H]C1([2H])O[C@]2([2H])OC([2H])([2H])[C@]([2H])(OC(=O)ON3C(=O)CCC3=O)[C@]2([2H])C1([2H])[2H].

What is the InChIKey of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is SZTYLJRBEHDOQO-VYRPRHGWSA-N. The full InChI is InChI=1S/C28H38N2O7S.C20H29N3O3S.C11H13NO7/c1-19(2)16-30(38(33,34)23-10-8-22(29)9-11-23)17-25(31)21(14-20-6-4-3-5-7-20)15-27(32)37-26-18-36-28-24(26)12-13-35-28;1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16;13-8-1-2-9(14)12(8)19-11(15)18-7-5-17-10-6(7)3-4-16-10/h3-11,19,21,24-26,28,31H,12-18,29H2,1-2H3;3-11,15,19-20,24H,12-14,21-22H2,1-2H3;6-7,10H,1-5H2/t21-,24+,25-,26+,28-;19-,20+;6-,7-,10+/m100/s1/i12D2,13D2,18D2,24D,26D,28D;;3D2,4D2,5D2,6D,7D,10D.

What are the key properties of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?

[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 1227.56 g/mol, XLogP of 4.64, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate;[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 160983192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).