4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

C40H51N7O4S — CID 142388614

IUPAC4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(NC(=O)C5NC6=C(CCN(CC7CCC(C(=O)O)CC7)C6)N5C)c4C)c3C)sc2C1
InChIInChI=1S/C40H51N7O4S/c1-6-44(4)23-36(48)47-21-33-35(22-47)52-39(43-33)30-11-7-9-28(24(30)2)29-10-8-12-31(25(29)3)42-38(49)37-41-32-20-46(18-17-34(32)45(37)5)19-26-13-15-27(16-14-26)40(50)51/h7-12,26-27,37,41H,6,13-23H2,1-5H3,(H,42,49)(H,50,51)
InChIKeyBDPJIYTVNNCGHT-UHFFFAOYSA-N
MW725.96 g/mol
LogP5.50
Rot. Bonds10

About 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 142388614) has the molecular formula C40H51N7O4S and a molecular weight of 725.96 g/mol. Its IUPAC name is 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID142388614
Molecular FormulaC40H51N7O4S
Molecular Weight725.96 g/mol
Exact Mass725.37
IUPAC Name4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(NC(=O)C5NC6=C(CCN(CC7CCC(C(=O)O)CC7)C6)N5C)c4C)c3C)sc2C1
InChIInChI=1S/C40H51N7O4S/c1-6-44(4)23-36(48)47-21-33-35(22-47)52-39(43-33)30-11-7-9-28(24(30)2)29-10-8-12-31(25(29)3)42-38(49)37-41-32-20-46(18-17-34(32)45(37)5)19-26-13-15-27(16-14-26)40(50)51/h7-12,26-27,37,41H,6,13-23H2,1-5H3,(H,42,49)(H,50,51)
InChIKeyBDPJIYTVNNCGHT-UHFFFAOYSA-N
XLogP5.50
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 142388614) is 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is CCN(C)CC(=O)N1Cc2nc(-c3cccc(-c4cccc(NC(=O)C5NC6=C(CCN(CC7CCC(C(=O)O)CC7)C6)N5C)c4C)c3C)sc2C1.
What is the InChIKey of 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BDPJIYTVNNCGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O4S/c1-6-44(4)23-36(48)47-21-33-35(22-47)52-39(43-33)30-11-7-9-28(24(30)2)29-10-8-12-31(25(29)3)42-38(49)37-41-32-20-46(18-17-34(32)45(37)5)19-26-13-15-27(16-14-26)40(50)51/h7-12,26-27,37,41H,6,13-23H2,1-5H3,(H,42,49)(H,50,51).
What are the key properties of 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 725.96 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142388614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).