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

C41H45F6N5O10S — CID 121294770

IUPAC2-[[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
SMILESCNCc1cc(NC(=O)CCc2cc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c4c3)C(=O)O)ccc2OCC(F)F)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H45F6N5O10S/c1-39(2,3)61-37(56)52(38(57)62-40(4,5)6)35-27-12-10-26(18-28(27)29(42)20-49-35)51-34(36(54)55)23-8-13-30(60-21-32(43)44)22(16-23)9-15-33(53)50-25-11-14-31(24(17-25)19-48-7)63(58,59)41(45,46)47/h8,10-14,16-18,20,32,34,48,51H,9,15,19,21H2,1-7H3,(H,50,53)(H,54,55)
InChIKeyHYNKZRCJJOGRHU-UHFFFAOYSA-N
MW913.89 g/mol
LogP8.52
Rot. Bonds15

About 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

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 (PubChem CID 121294770) has the molecular formula C41H45F6N5O10S and a molecular weight of 913.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID121294770
Molecular FormulaC41H45F6N5O10S
Molecular Weight913.89 g/mol
Exact Mass913.28
IUPAC Name2-[[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
SMILESCNCc1cc(NC(=O)CCc2cc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c4c3)C(=O)O)ccc2OCC(F)F)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C41H45F6N5O10S/c1-39(2,3)61-37(56)52(38(57)62-40(4,5)6)35-27-12-10-26(18-28(27)29(42)20-49-35)51-34(36(54)55)23-8-13-30(60-21-32(43)44)22(16-23)9-15-33(53)50-25-11-14-31(24(17-25)19-48-7)63(58,59)41(45,46)47/h8,10-14,16-18,20,32,34,48,51H,9,15,19,21H2,1-7H3,(H,50,53)(H,54,55)
InChIKeyHYNKZRCJJOGRHU-UHFFFAOYSA-N
XLogP8.52
TPSA202.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.89
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl N-[6-[[2-[(5-amino-2-ethylsulfonylphenyl)methyl-methylamino]-1-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-oxoethyl]amino]-4-fluoroisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118098690
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
2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid
CID 91497045
4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid
CID 118092801
2-(3-carbamoylanilino)-2-[3-ethyl-4-[4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-sulfinoanilino]-4-oxobutyl]phenyl]acetic acid
CID 71167523
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-[[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
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
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-[3-methyl-4-[(2R)-1-[[3-(methylaminomethyl)-4-(trifluoromethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59314997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1cc(NC(=O)CCc2cc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c4c3)C(=O)O)ccc2OCC(F)F)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HYNKZRCJJOGRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F6N5O10S/c1-39(2,3)61-37(56)52(38(57)62-40(4,5)6)35-27-12-10-26(18-28(27)29(42)20-49-35)51-34(36(54)55)23-8-13-30(60-21-32(43)44)22(16-23)9-15-33(53)50-25-11-14-31(24(17-25)19-48-7)63(58,59)41(45,46)47/h8,10-14,16-18,20,32,34,48,51H,9,15,19,21H2,1-7H3,(H,50,53)(H,54,55).
What are the key properties of 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?
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 has a molecular weight of 913.89 g/mol, XLogP of 8.52, 15 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]-4-fluoroisoquinolin-6-yl]amino]-2-[4-(2,2-difluoroethoxy)-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid is sourced from PubChem (CID 121294770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).