3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H52F3N5O10S — CID 71005039

IUPAC3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCCC(CC)(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)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(F)(F)F
InChIInChI=1S/C41H52F3N5O10S/c1-5-39(6-2,41(42,43)44)59-38(53)46-32-24(4)19-23(3)9-7-8-10-25-21-40(25,37(52)48-60(54,55)27-11-12-27)47-34(50)30-20-26(22-49(30)36(32)51)58-35-29-13-14-31-33(57-18-17-56-31)28(29)15-16-45-35/h8,10,13-16,23-27,30,32H,5-7,9,11-12,17-22H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b10-8-/t23-,24+,25+,26+,30-,32-,40+/m0/s1
InChIKeyYGRDMJCECDXBQG-CCMGFEDZSA-N
MW863.95 g/mol
LogP5.07
Rot. Bonds9

About 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005039) has the molecular formula C41H52F3N5O10S and a molecular weight of 863.95 g/mol. Its IUPAC name is 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID71005039
Molecular FormulaC41H52F3N5O10S
Molecular Weight863.95 g/mol
Exact Mass863.34
IUPAC Name3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCCC(CC)(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)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(F)(F)F
InChIInChI=1S/C41H52F3N5O10S/c1-5-39(6-2,41(42,43)44)59-38(53)46-32-24(4)19-23(3)9-7-8-10-25-21-40(25,37(52)48-60(54,55)27-11-12-27)47-34(50)30-20-26(22-49(30)36(32)51)58-35-29-13-14-31-33(57-18-17-56-31)28(29)15-16-45-35/h8,10,13-16,23-27,30,32H,5-7,9,11-12,17-22H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b10-8-/t23-,24+,25+,26+,30-,32-,40+/m0/s1
InChIKeyYGRDMJCECDXBQG-CCMGFEDZSA-N
XLogP5.07
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.95
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005039) is 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC(CC)(OC(=O)N[C@@H]1C(=O)N2C[C@H](Oc3nccc4c5c(ccc34)OCCO5)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(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is YGRDMJCECDXBQG-CCMGFEDZSA-N. The full InChI is InChI=1S/C41H52F3N5O10S/c1-5-39(6-2,41(42,43)44)59-38(53)46-32-24(4)19-23(3)9-7-8-10-25-21-40(25,37(52)48-60(54,55)27-11-12-27)47-34(50)30-20-26(22-49(30)36(32)51)58-35-29-13-14-31-33(57-18-17-56-31)28(29)15-16-45-35/h8,10,13-16,23-27,30,32H,5-7,9,11-12,17-22H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b10-8-/t23-,24+,25+,26+,30-,32-,40+/m0/s1.
What are the key properties of 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 863.95 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)pentan-3-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,3-dihydro-[1,4]dioxino[2,3-f]isoquinolin-7-yloxy)-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 71005039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).