2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid

C40H46F3N5O10S — CID 121294773

IUPAC2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
SMILESCNCc1cc(NC(=O)CCc2cc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)ccc2OC)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H46F3N5O10S/c1-38(2,3)57-36(52)48(37(53)58-39(4,5)6)34-29-13-11-28(20-23(29)17-18-45-34)47-33(35(50)51)25-9-14-30(56-8)24(19-25)10-16-32(49)46-27-12-15-31(26(21-27)22-44-7)59(54,55)40(41,42)43/h9,11-15,17-21,33,44,47H,10,16,22H2,1-8H3,(H,46,49)(H,50,51)
InChIKeyYFRXNGZRZPOFEX-UHFFFAOYSA-N
MW845.89 g/mol
LogP7.74
Rot. Bonds13

About 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid

2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid (PubChem CID 121294773) has the molecular formula C40H46F3N5O10S and a molecular weight of 845.89 g/mol. Its IUPAC name is 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
PubChem CID121294773
Molecular FormulaC40H46F3N5O10S
Molecular Weight845.89 g/mol
Exact Mass845.29
IUPAC Name2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
SMILESCNCc1cc(NC(=O)CCc2cc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)ccc2OC)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C40H46F3N5O10S/c1-38(2,3)57-36(52)48(37(53)58-39(4,5)6)34-29-13-11-28(20-23(29)17-18-45-34)47-33(35(50)51)25-9-14-30(56-8)24(19-25)10-16-32(49)46-27-12-15-31(26(21-27)22-44-7)59(54,55)40(41,42)43/h9,11-15,17-21,33,44,47H,10,16,22H2,1-8H3,(H,46,49)(H,50,51)
InChIKeyYFRXNGZRZPOFEX-UHFFFAOYSA-N
XLogP7.74
TPSA202.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.89
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-[4-(2,2-difluoroethoxy)-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
CID 121294770
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[3-[2-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]anilino]-2-oxoethoxy]phenyl]acetic acid
CID 121298395
2-[4-[4-[3-(aminomethyl)-4-ethylsulfonylanilino]-4-oxobutyl]phenyl]-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87586374
methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
CID 59838038
tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid
CID 143499456
2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87445970
4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
CID 58965072
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
CID 58789300
2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid
CID 91497045
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid
CID 58965071
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 144758259
2-(3-bromophenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]amino]acetic acid
CID 143384060

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid?
The IUPAC name of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid (CID 121294773) is 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid.
What is the SMILES notation for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid?
The canonical SMILES for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid is CNCc1cc(NC(=O)CCc2cc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)ccc2OC)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid?
The InChIKey is YFRXNGZRZPOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N5O10S/c1-38(2,3)57-36(52)48(37(53)58-39(4,5)6)34-29-13-11-28(20-23(29)17-18-45-34)47-33(35(50)51)25-9-14-30(56-8)24(19-25)10-16-32(49)46-27-12-15-31(26(21-27)22-44-7)59(54,55)40(41,42)43/h9,11-15,17-21,33,44,47H,10,16,22H2,1-8H3,(H,46,49)(H,50,51).
What are the key properties of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid?
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid has a molecular weight of 845.89 g/mol, XLogP of 7.74, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid is sourced from PubChem (CID 121294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).