(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H53F2N5O9S — CID 90127987

IUPAC(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCO5)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1
InChIInChI=1S/C41H53F2N5O9S/c1-23-9-7-8-10-26-21-41(26,36(51)47-58(53,54)39(5)15-16-39)46-33(49)30-20-27(56-34-29-12-11-25-14-18-55-32(25)28(29)13-17-44-34)22-48(30)35(50)31(24(2)19-23)45-37(52)57-38(3,4)40(6,42)43/h8,10-13,17,23-24,26-27,30-31H,7,9,14-16,18-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,24-,26-,27-,30+,31+,41-/m1/s1
InChIKeyPIHBVULNHPFTMN-BPLCDYIISA-N
MW829.96 g/mol
LogP4.93
Rot. Bonds8

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90127987) has the molecular formula C41H53F2N5O9S and a molecular weight of 829.96 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID90127987
Molecular FormulaC41H53F2N5O9S
Molecular Weight829.96 g/mol
Exact Mass829.35
IUPAC Name(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCO5)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1
InChIInChI=1S/C41H53F2N5O9S/c1-23-9-7-8-10-26-21-41(26,36(51)47-58(53,54)39(5)15-16-39)46-33(49)30-20-27(56-34-29-12-11-25-14-18-55-32(25)28(29)13-17-44-34)22-48(30)35(50)31(24(2)19-23)45-37(52)57-38(3,4)40(6,42)43/h8,10-13,17,23-24,26-27,30-31H,7,9,14-16,18-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,24-,26-,27-,30+,31+,41-/m1/s1
InChIKeyPIHBVULNHPFTMN-BPLCDYIISA-N
XLogP4.93
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.96
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90127987) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4c5c(ccc34)CCO5)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1.
What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is PIHBVULNHPFTMN-BPLCDYIISA-N. The full InChI is InChI=1S/C41H53F2N5O9S/c1-23-9-7-8-10-26-21-41(26,36(51)47-58(53,54)39(5)15-16-39)46-33(49)30-20-27(56-34-29-12-11-25-14-18-55-32(25)28(29)13-17-44-34)22-48(30)35(50)31(24(2)19-23)45-37(52)57-38(3,4)40(6,42)43/h8,10-13,17,23-24,26-27,30-31H,7,9,14-16,18-22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b10-8-/t23-,24-,26-,27-,30+,31+,41-/m1/s1.
What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 829.96 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydrofuro[2,3-f]isoquinolin-6-yloxy)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90127987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).