[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate

C34H47N3O8S2 — CID 158549207

About [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate (PubChem CID 158549207) has the molecular formula C34H47N3O8S2 and a molecular weight of 689.90 g/mol. Its IUPAC name is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate
• PubChem CID: 158549207
• Molecular Formula: C34H47N3O8S2
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.28
• IUPAC Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate
• SMILES: COc1ccc(C[C@H](CC(=O)O[C@H]2CCO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3nc(NC(C)C)sc3c2)cc1
• InChI: InChI=1S/C34H47N3O8S2/c1-21(2)19-37(47(40,41)26-10-11-28-31(18-26)46-34(36-28)35-22(3)4)20-29(38)24(16-23-6-8-25(42-5)9-7-23)17-32(39)45-30-13-15-44-33-27(30)12-14-43-33/h6-11,18,21-22,24,27,29-30,33,38H,12-17,19-20H2,1-5H3,(H,35,36)/t24-,27+,29-,30+,33-/m1/s1
• InChIKey: XNSURYRFJULPMC-XMAUUZMISA-N
• XLogP: 5.08
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate?

The IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate (CID 158549207) is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate.

What is the SMILES notation for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate?

The canonical SMILES for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate is COc1ccc(C[C@H](CC(=O)O[C@H]2CCO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3nc(NC(C)C)sc3c2)cc1.

What is the InChIKey of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate?

The InChIKey is XNSURYRFJULPMC-XMAUUZMISA-N. The full InChI is InChI=1S/C34H47N3O8S2/c1-21(2)19-37(47(40,41)26-10-11-28-31(18-26)46-34(36-28)35-22(3)4)20-29(38)24(16-23-6-8-25(42-5)9-7-23)17-32(39)45-30-13-15-44-33-27(30)12-14-43-33/h6-11,18,21-22,24,27,29-30,33,38H,12-17,19-20H2,1-5H3,(H,35,36)/t24-,27+,29-,30+,33-/m1/s1.

What are the key properties of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate?

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate has a molecular weight of 689.90 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-5-[2-methylpropyl-[[2-(propan-2-ylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]pentanoate is sourced from PubChem (CID 158549207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).