(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H44F5N5O10S — CID 71004953

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OC(F)(F)O5)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
InChIInChI=1S/C38H44F5N5O10S/c1-19-7-5-6-8-21-17-36(21,33(51)47-59(53,54)23-9-10-23)46-30(49)26-16-22(55-31-25-11-12-27-29(24(25)13-14-44-31)57-38(42,43)56-27)18-48(26)32(50)28(20(2)15-19)45-34(52)58-35(3,4)37(39,40)41/h6,8,11-14,19-23,26,28H,5,7,9-10,15-18H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t19-,20-,21-,22-,26+,28+,36-/m1/s1
InChIKeyWUHLPGBJHLWVTR-GDHCWVDQSA-N
MW857.85 g/mol
LogP4.84
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71004953) has the molecular formula C38H44F5N5O10S and a molecular weight of 857.85 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID71004953
Molecular FormulaC38H44F5N5O10S
Molecular Weight857.85 g/mol
Exact Mass857.27
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESC[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OC(F)(F)O5)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
InChIInChI=1S/C38H44F5N5O10S/c1-19-7-5-6-8-21-17-36(21,33(51)47-59(53,54)23-9-10-23)46-30(49)26-16-22(55-31-25-11-12-27-29(24(25)13-14-44-31)57-38(42,43)56-27)18-48(26)32(50)28(20(2)15-19)45-34(52)58-35(3,4)37(39,40)41/h6,8,11-14,19-23,26,28H,5,7,9-10,15-18H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t19-,20-,21-,22-,26+,28+,36-/m1/s1
InChIKeyWUHLPGBJHLWVTR-GDHCWVDQSA-N
XLogP4.84
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.85
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71004953) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)OC(F)(F)O5)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is WUHLPGBJHLWVTR-GDHCWVDQSA-N. The full InChI is InChI=1S/C38H44F5N5O10S/c1-19-7-5-6-8-21-17-36(21,33(51)47-59(53,54)23-9-10-23)46-30(49)26-16-22(55-31-25-11-12-27-29(24(25)13-14-44-31)57-38(42,43)56-27)18-48(26)32(50)28(20(2)15-19)45-34(52)58-35(3,4)37(39,40)41/h6,8,11-14,19-23,26,28H,5,7,9-10,15-18H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t19-,20-,21-,22-,26+,28+,36-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 857.85 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71004953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).