(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H51ClF3N5O7S — CID 154488426

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 154488426) has the molecular formula C40H51ClF3N5O7S and a molecular weight of 838.39 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 154488426
• Molecular Formula: C40H51ClF3N5O7S
• Molecular Weight: 838.39 g/mol
• Exact Mass: 837.31
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc3ncc(OC)c4c(Cl)cccc34)C[C@H]1C(=O)N2)C1CC1
• InChI: InChI=1S/C40H51ClF3N5O7S/c1-7-57(26-16-17-26)48-36(52)39-19-24(39)15-14-22(2)10-8-11-23(3)32(46-37(53)56-38(4,5)40(42,43)44)35(51)49-21-25(18-29(49)33(50)47-39)55-34-27-12-9-13-28(41)31(27)30(54-6)20-45-34/h7,9,12-15,20,22-26,29,32H,8,10-11,16-19,21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b15-14-/t22-,23-,24-,25-,29+,32+,39-,57?/m1/s1
• InChIKey: QBGSIWSFKINMMH-ZCUATIJASA-N
• XLogP: 6.85
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.39
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 154488426) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-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-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\[C@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H](Oc3ncc(OC)c4c(Cl)cccc34)C[C@H]1C(=O)N2)C1CC1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is QBGSIWSFKINMMH-ZCUATIJASA-N. The full InChI is InChI=1S/C40H51ClF3N5O7S/c1-7-57(26-16-17-26)48-36(52)39-19-24(39)15-14-22(2)10-8-11-23(3)32(46-37(53)56-38(4,5)40(42,43)44)35(51)49-21-25(18-29(49)33(50)47-39)55-34-27-12-9-13-28(41)31(27)30(54-6)20-45-34/h7,9,12-15,20,22-26,29,32H,8,10-11,16-19,21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b15-14-/t22-,23-,24-,25-,29+,32+,39-,57?/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 838.39 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(5-chloro-4-methoxyisoquinolin-1-yl)oxy-4-[[(E)-cyclopropyl(ethylidene)-λ4-sulfanyl]carbamoyl]-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 154488426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).