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

C41H49N5O10S — CID 121298395

IUPAC2-[[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
SMILESCN(C)Cc1cc(NC(=O)COc2cccc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)c2)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C41H49N5O10S/c1-40(2,3)55-38(50)46(39(51)56-41(4,5)6)36-32-16-12-29(20-25(32)18-19-42-36)44-35(37(48)49)26-10-9-11-30(22-26)54-24-34(47)43-28-13-17-33(27(21-28)23-45(7)8)57(52,53)31-14-15-31/h9-13,16-22,31,35,44H,14-15,23-24H2,1-8H3,(H,43,47)(H,48,49)
InChIKeyNSYZCXGGCATZPF-UHFFFAOYSA-N
MW803.93 g/mol
LogP7.16
Rot. Bonds13

About 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

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 (PubChem CID 121298395) has the molecular formula C41H49N5O10S and a molecular weight of 803.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID121298395
Molecular FormulaC41H49N5O10S
Molecular Weight803.93 g/mol
Exact Mass803.32
IUPAC Name2-[[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
SMILESCN(C)Cc1cc(NC(=O)COc2cccc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)c2)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C41H49N5O10S/c1-40(2,3)55-38(50)46(39(51)56-41(4,5)6)36-32-16-12-29(20-25(32)18-19-42-36)44-35(37(48)49)26-10-9-11-30(22-26)54-24-34(47)43-28-13-17-33(27(21-28)23-45(7)8)57(52,53)31-14-15-31/h9-13,16-22,31,35,44H,14-15,23-24H2,1-8H3,(H,43,47)(H,48,49)
InChIKeyNSYZCXGGCATZPF-UHFFFAOYSA-N
XLogP7.16
TPSA193.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-(3-ethoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87445970
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-[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-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315480
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
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]isoquinolin-6-yl]amino]-2-[4-[(2R)-1-[[3-fluoro-4-[(2S)-1-methoxypropan-2-yl]oxy-5-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]acetic acid
CID 118093096
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-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712417
methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
CID 59838038
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide
CID 58789050
3-(5-bromo-2-cyclopropylphenyl)-N-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]phenyl]propanamide
CID 121298435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1cc(NC(=O)COc2cccc(C(Nc3ccc4c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc4c3)C(=O)O)c2)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is NSYZCXGGCATZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O10S/c1-40(2,3)55-38(50)46(39(51)56-41(4,5)6)36-32-16-12-29(20-25(32)18-19-42-36)44-35(37(48)49)26-10-9-11-30(22-26)54-24-34(47)43-28-13-17-33(27(21-28)23-45(7)8)57(52,53)31-14-15-31/h9-13,16-22,31,35,44H,14-15,23-24H2,1-8H3,(H,43,47)(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 803.93 g/mol, XLogP of 7.16, 13 rotatable bonds, 3 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-[3-[2-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]anilino]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 121298395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).