[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H35N3O7S2 — CID 59608537

About [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59608537) has the molecular formula C28H35N3O7S2 and a molecular weight of 599.80 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59608537
• Molecular Formula: C28H35N3O7S2
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.25
• IUPAC Name: [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2nc(C)sc2c1
• InChI: InChI=1S/C28H35N3O7S2/c1-3-12-31(40(34,35)20-9-10-22-26(15-20)39-18(2)29-22)16-24(32)23(14-19-7-5-4-6-8-19)30-28(33)38-25-17-37-27-21(25)11-13-36-27/h4-10,15,21,23-25,27,32H,3,11-14,16-17H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1/i1D3,3D2,12D2,17D2,25D
• InChIKey: HZGNAKVDVKAILJ-QBIVXKQISA-N
• XLogP: 3.47
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59608537) is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2nc(C)sc2c1.

What is the InChIKey of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is HZGNAKVDVKAILJ-QBIVXKQISA-N. The full InChI is InChI=1S/C28H35N3O7S2/c1-3-12-31(40(34,35)20-9-10-22-26(15-20)39-18(2)29-22)16-24(32)23(14-19-7-5-4-6-8-19)30-28(33)38-25-17-37-27-21(25)11-13-36-27/h4-10,15,21,23-25,27,32H,3,11-14,16-17H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1/i1D3,3D2,12D2,17D2,25D.

What are the key properties of [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 599.80 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,1,2,2,3,3,3-heptadeuteriopropyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59608537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).