3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid

C64H62N6O11 — CID 87577658

IUPAC3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC)c1.COc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)c(C)c1Cc1cccc(C(CN)C(=O)Cc2cccc(C(CN)(Nc3ccc4cnccc4c3)C(=O)Nc3ccc4cnccc4c3)c2)c1
InChIInChI=1S/C47H44N6O4.C9H10O4.C8H8O3/c1-29-9-14-41(45(55)56)30(2)42(29)21-31-5-3-7-35(19-31)43(25-48)44(54)22-32-6-4-8-38(20-32)47(28-49,53-40-13-11-37-27-51-18-16-34(37)24-40)46(57)52-39-12-10-36-26-50-17-15-33(36)23-39;1-12-6-3-4-7(9(10)11)8(5-6)13-2;1-11-7-4-2-6(3-5-7)8(9)10/h3-20,23-24,26-27,43,53H,21-22,25,28,48-49H2,1-2H3,(H,52,57)(H,55,56);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10)
InChIKeyXOFMZIZSGPLAQR-UHFFFAOYSA-N
MW1091.23 g/mol
LogP10.24
Rot. Bonds19

About 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid

3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid (PubChem CID 87577658) has the molecular formula C64H62N6O11 and a molecular weight of 1091.23 g/mol. Its IUPAC name is 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid
PubChem CID87577658
Molecular FormulaC64H62N6O11
Molecular Weight1091.23 g/mol
Exact Mass1090.45
IUPAC Name3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC)c1.COc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)c(C)c1Cc1cccc(C(CN)C(=O)Cc2cccc(C(CN)(Nc3ccc4cnccc4c3)C(=O)Nc3ccc4cnccc4c3)c2)c1
InChIInChI=1S/C47H44N6O4.C9H10O4.C8H8O3/c1-29-9-14-41(45(55)56)30(2)42(29)21-31-5-3-7-35(19-31)43(25-48)44(54)22-32-6-4-8-38(20-32)47(28-49,53-40-13-11-37-27-51-18-16-34(37)24-40)46(57)52-39-12-10-36-26-50-17-15-33(36)23-39;1-12-6-3-4-7(9(10)11)8(5-6)13-2;1-11-7-4-2-6(3-5-7)8(9)10/h3-20,23-24,26-27,43,53H,21-22,25,28,48-49H2,1-2H3,(H,52,57)(H,55,56);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10)
InChIKeyXOFMZIZSGPLAQR-UHFFFAOYSA-N
XLogP10.24
TPSA275.61 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.23
LogP ≤ 510.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid with MolForge

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Related Compounds

[3-[4-amino-5-(aminomethyl)-5,6-bis(isoquinolin-6-ylamino)-2,6-dioxo-1-phenylhexan-3-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 66614335
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid?
The IUPAC name of 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid (CID 87577658) is 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid.
What is the SMILES notation for 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid?
The canonical SMILES for 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid is COc1ccc(C(=O)O)c(OC)c1.COc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)c(C)c1Cc1cccc(C(CN)C(=O)Cc2cccc(C(CN)(Nc3ccc4cnccc4c3)C(=O)Nc3ccc4cnccc4c3)c2)c1.
What is the InChIKey of 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid?
The InChIKey is XOFMZIZSGPLAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N6O4.C9H10O4.C8H8O3/c1-29-9-14-41(45(55)56)30(2)42(29)21-31-5-3-7-35(19-31)43(25-48)44(54)22-32-6-4-8-38(20-32)47(28-49,53-40-13-11-37-27-51-18-16-34(37)24-40)46(57)52-39-12-10-36-26-50-17-15-33(36)23-39;1-12-6-3-4-7(9(10)11)8(5-6)13-2;1-11-7-4-2-6(3-5-7)8(9)10/h3-20,23-24,26-27,43,53H,21-22,25,28,48-49H2,1-2H3,(H,52,57)(H,55,56);3-5H,1-2H3,(H,10,11);2-5H,1H3,(H,9,10).
What are the key properties of 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid?
3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid has a molecular weight of 1091.23 g/mol, XLogP of 10.24, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-amino-4-[3-[3-amino-1,2-bis(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-3-oxobutan-2-yl]phenyl]methyl]-2,4-dimethylbenzoic acid;2,4-dimethoxybenzoic acid;4-methoxybenzoic acid is sourced from PubChem (CID 87577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).