[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C34H41N3O9S2 — CID 59608577

About [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 59608577) has the molecular formula C34H41N3O9S2 and a molecular weight of 711.92 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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 59608577
• Molecular Formula: C34H41N3O9S2
• Molecular Weight: 711.92 g/mol
• Exact Mass: 711.30
• 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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: [2H]C([2H])(Oc1ccc(C[C@H](NC(=O)O[C@]2([2H])[C@@H]3CCO[C@@H]3OC2([2H])[2H])[C@H](O)CN(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])S(=O)(=O)c2ccc3occc3c2)cc1)c1csc(C)n1
• InChI: InChI=1S/C34H41N3O9S2/c1-21(2)16-37(48(40,41)27-8-9-31-24(15-27)10-12-42-31)17-30(38)29(36-34(39)46-32-19-45-33-28(32)11-13-43-33)14-23-4-6-26(7-5-23)44-18-25-20-47-22(3)35-25/h4-10,12,15,20-21,28-30,32-33,38H,11,13-14,16-19H2,1-3H3,(H,36,39)/t28-,29-,30+,32-,33+/m0/s1/i1D3,2D3,18D2,19D2,21D,32D
• InChIKey: FQMGZXVXXSGKNX-YGLBCQOGSA-N
• XLogP: 4.88
• TPSA: 149.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.92
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 59608577) is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is [2H]C([2H])(Oc1ccc(C[C@H](NC(=O)O[C@]2([2H])[C@@H]3CCO[C@@H]3OC2([2H])[2H])[C@H](O)CN(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])S(=O)(=O)c2ccc3occc3c2)cc1)c1csc(C)n1.

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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is FQMGZXVXXSGKNX-YGLBCQOGSA-N. The full InChI is InChI=1S/C34H41N3O9S2/c1-21(2)16-37(48(40,41)27-8-9-31-24(15-27)10-12-42-31)17-30(38)29(36-34(39)46-32-19-45-33-28(32)11-13-43-33)14-23-4-6-26(7-5-23)44-18-25-20-47-22(3)35-25/h4-10,12,15,20-21,28-30,32-33,38H,11,13-14,16-19H2,1-3H3,(H,36,39)/t28-,29-,30+,32-,33+/m0/s1/i1D3,2D3,18D2,19D2,21D,32D.

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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 711.92 g/mol, XLogP of 4.88, 16 rotatable bonds, 2 hydrogen bond donors, and 11 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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-[4-[dideuterio-(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59608577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).