[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C35H50N4O10S — CID 57366443

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57366443) has the molecular formula C35H50N4O10S and a molecular weight of 718.87 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57366443
• Molecular Formula: C35H50N4O10S
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.32
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCNC(=O)NC(C)(C)C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H50N4O10S/c1-34(2,3)37-32(41)36-15-14-35(4,5)21-38(50(44,45)24-11-12-29-30(18-24)49-22-48-29)19-28(40)26(17-23-9-7-6-8-10-23)39(33(42)43)27-20-47-31-25(27)13-16-46-31/h6-12,18,25-28,31,40H,13-17,19-22H2,1-5H3,(H,42,43)(H2,36,37,41)/t25-,26-,27-,28+,31+/m0/s1
• InChIKey: XSJSPABYPQWEFU-ZSSFXJDQSA-N
• XLogP: 3.63
• TPSA: 176.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57366443) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCNC(=O)NC(C)(C)C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is XSJSPABYPQWEFU-ZSSFXJDQSA-N. The full InChI is InChI=1S/C35H50N4O10S/c1-34(2,3)37-32(41)36-15-14-35(4,5)21-38(50(44,45)24-11-12-29-30(18-24)49-22-48-29)19-28(40)26(17-23-9-7-6-8-10-23)39(33(42)43)27-20-47-31-25(27)13-16-46-31/h6-12,18,25-28,31,40H,13-17,19-22H2,1-5H3,(H,42,43)(H2,36,37,41)/t25-,26-,27-,28+,31+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 718.87 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(tert-butylcarbamoylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57366443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).