[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid

C33H41N3O10S2 — CID 69233106

About [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid

[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid (PubChem CID 69233106) has the molecular formula C33H41N3O10S2 and a molecular weight of 703.84 g/mol. Its IUPAC name is [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid
• PubChem CID: 69233106
• Molecular Formula: C33H41N3O10S2
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.22
• IUPAC Name: [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid
• SMILES: Cc1nc(COc2ccc(C[C@H](NC(=O)O)[C@@H](O)C([C@@H]3CO[C@H]4OCC[C@H]43)N(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1
• InChI: InChI=1S/C33H41N3O10S2/c1-19(2)14-36(48(40,41)24-8-9-28-29(13-24)46-18-45-28)30(26-16-44-32-25(26)10-11-42-32)31(37)27(35-33(38)39)12-21-4-6-23(7-5-21)43-15-22-17-47-20(3)34-22/h4-9,13,17,19,25-27,30-32,35,37H,10-12,14-16,18H2,1-3H3,(H,38,39)/t25-,26+,27-,30?,31+,32+/m0/s1
• InChIKey: RBZYFWDQGMDGBN-ZXRMKLKWSA-N
• XLogP: 4.02
• TPSA: 165.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid (CID 69233106) is [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid is Cc1nc(COc2ccc(C[C@H](NC(=O)O)[C@@H](O)C([C@@H]3CO[C@H]4OCC[C@H]43)N(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1.

What is the InChIKey of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid?

The InChIKey is RBZYFWDQGMDGBN-ZXRMKLKWSA-N. The full InChI is InChI=1S/C33H41N3O10S2/c1-19(2)14-36(48(40,41)24-8-9-28-29(13-24)46-18-45-28)30(26-16-44-32-25(26)10-11-42-32)31(37)27(35-33(38)39)12-21-4-6-23(7-5-21)43-15-22-17-47-20(3)34-22/h4-9,13,17,19,25-27,30-32,35,37H,10-12,14-16,18H2,1-3H3,(H,38,39)/t25-,26+,27-,30?,31+,32+/m0/s1.

What are the key properties of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid?

[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid has a molecular weight of 703.84 g/mol, XLogP of 4.02, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 69233106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).