[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H54N6O9S — CID 140666505

About [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 140666505) has the molecular formula C40H54N6O9S and a molecular weight of 804.03 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 140666505
• Molecular Formula: C40H54N6O9S
• Molecular Weight: 804.03 g/mol
• Exact Mass: 803.42
• IUPAC Name: [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: [2H]C([2H])([2H])C(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)N(C)CCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C40H54N6O9S/c1-23-9-7-8-10-25-21-40(25,37(49)44-56(51,52)27-11-12-27)43-34(47)31-20-26(22-46(31)36(48)32(24(2)19-23)42-38(50)55-39(3,4)5)54-35-29-13-14-30-33(28(29)15-16-41-35)53-18-17-45(30)6/h8,10,13-16,23-27,31-32H,7,9,11-12,17-22H2,1-6H3,(H,42,50)(H,43,47)(H,44,49)/b10-8-/t23-,24+,25+,26+,31-,32-,40+/m0/s1/i3D3,4D3,5D3
• InChIKey: JGSKKLKLLPMDMD-KEJNYDMRSA-N
• XLogP: 3.80
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.03
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 140666505) is [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is [2H]C([2H])([2H])C(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)N(C)CCO5)C[C@H]2C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1C)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JGSKKLKLLPMDMD-KEJNYDMRSA-N. The full InChI is InChI=1S/C40H54N6O9S/c1-23-9-7-8-10-25-21-40(25,37(49)44-56(51,52)27-11-12-27)43-34(47)31-20-26(22-46(31)36(48)32(24(2)19-23)42-38(50)55-39(3,4)5)54-35-29-13-14-30-33(28(29)15-16-41-35)53-18-17-45(30)6/h8,10,13-16,23-27,31-32H,7,9,11-12,17-22H2,1-6H3,(H,42,50)(H,43,47)(H,44,49)/b10-8-/t23-,24+,25+,26+,31-,32-,40+/m0/s1/i3D3,4D3,5D3.

What are the key properties of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 804.03 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-18-[(4-methyl-2,3-dihydropyrido[3,4-h][1,4]benzoxazin-7-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 140666505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).