[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate

C143H182N12O40S5 — CID 91284731

IUPAC[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2[nH]ccc2c1.[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@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2c(c1)OCO2.[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2[nH]ccc2c1)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2c(c1)OCO2)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2occc2c1)C([2H])([2H])[2H]
InChIInChI=1S/2C29H37N3O7S.C29H36N2O8S.2C28H36N2O9S/c2*1-19(2)16-32(40(35,36)22-8-9-24-21(15-22)10-12-30-24)17-26(33)25(14-20-6-4-3-5-7-20)31-29(34)39-27-18-38-28-23(27)11-13-37-28;1-19(2)16-31(40(34,35)22-8-9-26-21(15-22)10-12-36-26)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;2*1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h2*3-10,12,15,19,23,25-28,30,33H,11,13-14,16-18H2,1-2H3,(H,31,34);3-10,12,15,19,23-25,27-28,32H,11,13-14,16-18H2,1-2H3,(H,30,33);2*3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t2*23-,25-,26+,27-,28+;23-,24-,25+,27-,28+;2*21-,22-,23+,26-,27+/m00000/s1/i1D3,2D3,16D2,18D2,19D,27D;2*1D3,2D3,18D2,19D,27D;1D3,2D3,14D2,16D2,18D,26D;1D3,2D3,16D2,18D,26D
InChIKeyBNGJJPHIBZTXRZ-WJXQKFDCSA-N
MW2923.74 g/mol
LogP15.13
Rot. Bonds65

About [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 91284731) has the molecular formula C143H182N12O40S5 and a molecular weight of 2923.74 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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID91284731
Molecular FormulaC143H182N12O40S5
Molecular Weight2923.74 g/mol
Exact Mass2921.46
IUPAC Name[(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2[nH]ccc2c1.[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@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2c(c1)OCO2.[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2[nH]ccc2c1)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2c(c1)OCO2)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2occc2c1)C([2H])([2H])[2H]
InChIInChI=1S/2C29H37N3O7S.C29H36N2O8S.2C28H36N2O9S/c2*1-19(2)16-32(40(35,36)22-8-9-24-21(15-22)10-12-30-24)17-26(33)25(14-20-6-4-3-5-7-20)31-29(34)39-27-18-38-28-23(27)11-13-37-28;1-19(2)16-31(40(34,35)22-8-9-26-21(15-22)10-12-36-26)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;2*1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h2*3-10,12,15,19,23,25-28,30,33H,11,13-14,16-18H2,1-2H3,(H,31,34);3-10,12,15,19,23-25,27-28,32H,11,13-14,16-18H2,1-2H3,(H,30,33);2*3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t2*23-,25-,26+,27-,28+;23-,24-,25+,27-,28+;2*21-,22-,23+,26-,27+/m00000/s1/i1D3,2D3,16D2,18D2,19D,27D;2*1D3,2D3,18D2,19D,27D;1D3,2D3,14D2,16D2,18D,26D;1D3,2D3,16D2,18D,26D
InChIKeyBNGJJPHIBZTXRZ-WJXQKFDCSA-N
XLogP15.13
TPSA653.64 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds65
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002923.74
LogP ≤ 515.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Analyze [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate with MolForge

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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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate (CID 91284731) is [(3aS,4R,6aR)-4,5,5-trideuterio-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2[nH]ccc2c1.[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@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2c(c1)OCO2.[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2[nH]ccc2c1)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2c(c1)OCO2)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@]1([2H])[C@@H]2CCO[C@@H]2OC1([2H])[2H])S(=O)(=O)c1ccc2occc2c1)C([2H])([2H])[2H].
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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is BNGJJPHIBZTXRZ-WJXQKFDCSA-N. The full InChI is InChI=1S/2C29H37N3O7S.C29H36N2O8S.2C28H36N2O9S/c2*1-19(2)16-32(40(35,36)22-8-9-24-21(15-22)10-12-30-24)17-26(33)25(14-20-6-4-3-5-7-20)31-29(34)39-27-18-38-28-23(27)11-13-37-28;1-19(2)16-31(40(34,35)22-8-9-26-21(15-22)10-12-36-26)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;2*1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h2*3-10,12,15,19,23,25-28,30,33H,11,13-14,16-18H2,1-2H3,(H,31,34);3-10,12,15,19,23-25,27-28,32H,11,13-14,16-18H2,1-2H3,(H,30,33);2*3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t2*23-,25-,26+,27-,28+;23-,24-,25+,27-,28+;2*21-,22-,23+,26-,27+/m00000/s1/i1D3,2D3,16D2,18D2,19D,27D;2*1D3,2D3,18D2,19D,27D;1D3,2D3,14D2,16D2,18D,26D;1D3,2D3,16D2,18D,26D.
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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 2923.74 g/mol, XLogP of 15.13, 65 rotatable bonds, 12 hydrogen bond donors, and 40 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-[1,3-benzodioxol-5-ylsulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]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-[1,3-benzodioxol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-benzofuran-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]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-[[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]-(1H-indol-5-ylsulfonyl)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)-3-hydroxy-4-[1H-indol-5-ylsulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91284731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).