[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H35N3O7S2 — CID 59608509

About [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59608509) has the molecular formula C28H35N3O7S2 and a molecular weight of 607.85 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59608509
• Molecular Formula: C28H35N3O7S2
• Molecular Weight: 607.85 g/mol
• Exact Mass: 607.30
• IUPAC Name: [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@]1([2H])C([2H])([2H])O[C@@]2([2H])OC([2H])([2H])C([2H])([2H])[C@]21[2H])S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C28H35N3O7S2/c1-18(2)14-31(40(34,35)20-8-9-22-26(13-20)39-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)38-25-16-37-27-21(25)10-11-36-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1/i1D3,2D3,10D2,11D2,14D2,16D2,18D,21D,25D,27D
• InChIKey: CUUIMBADMOHKFR-VCFQLQNCSA-N
• XLogP: 3.40
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.85
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59608509) is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@]1([2H])C([2H])([2H])O[C@@]2([2H])OC([2H])([2H])C([2H])([2H])[C@]21[2H])S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is CUUIMBADMOHKFR-VCFQLQNCSA-N. The full InChI is InChI=1S/C28H35N3O7S2/c1-18(2)14-31(40(34,35)20-8-9-22-26(13-20)39-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)38-25-16-37-27-21(25)10-11-36-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1/i1D3,2D3,10D2,11D2,14D2,16D2,18D,21D,25D,27D.

What are the key properties of [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 607.85 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59608509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).