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

C29H38N2O8S — CID 59608563

About [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-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-[2,3-dihydro-1-benzofuran-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59608563) has the molecular formula C29H38N2O8S and a molecular weight of 592.81 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-[2,3-dihydro-1-benzofuran-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-[2,3-dihydro-1-benzofuran-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59608563
• Molecular Formula: C29H38N2O8S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.35
• 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-[2,3-dihydro-1-benzofuran-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)c1ccc2c(c1)OCC2
• InChI: InChI=1S/C29H38N2O8S/c1-19(2)16-31(40(34,35)22-9-8-21-10-12-36-26(21)15-22)17-25(32)24(14-20-6-4-3-5-7-20)30-29(33)39-27-18-38-28-23(27)11-13-37-28/h3-9,15,19,23-25,27-28,32H,10-14,16-18H2,1-2H3,(H,30,33)/t23-,24-,25+,27-,28+/m0/s1/i1D3,2D3,11D2,13D2,16D2,18D2,19D,23D,27D,28D
• InChIKey: WNVLFODTIGNBEL-KDZLWLESSA-N
• XLogP: 2.73
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2,3-dihydro-1-benzofuran-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-[2,3-dihydro-1-benzofuran-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59608563) is [(3aS,4R,6aR)-2,2,3,3,3a,4,5,5,6a-nonadeuteriofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-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-[2,3-dihydro-1-benzofuran-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-[2,3-dihydro-1-benzofuran-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)c1ccc2c(c1)OCC2.

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-[2,3-dihydro-1-benzofuran-6-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is WNVLFODTIGNBEL-KDZLWLESSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-19(2)16-31(40(34,35)22-9-8-21-10-12-36-26(21)15-22)17-25(32)24(14-20-6-4-3-5-7-20)30-29(33)39-27-18-38-28-23(27)11-13-37-28/h3-9,15,19,23-25,27-28,32H,10-14,16-18H2,1-2H3,(H,30,33)/t23-,24-,25+,27-,28+/m0/s1/i1D3,2D3,11D2,13D2,16D2,18D2,19D,23D,27D,28D.

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-[2,3-dihydro-1-benzofuran-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-[2,3-dihydro-1-benzofuran-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 592.81 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2,3-dihydro-1-benzofuran-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 59608563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).