1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine

C30H36N6O6S — CID 69342501

IUPAC1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cnc(C(=O)O)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.NCc1cccnc1
InChIInChI=1S/C24H28N4O6S.C6H8N2/c1-14-7-8-15(9-20(14)28-12-19(23(30)31)25-13-28)22(29)26-17-10-16(24(2,3)4)11-18(21(17)34-5)27-35(6,32)33;7-4-6-2-1-3-8-5-6/h7-13,27H,1-6H3,(H,26,29)(H,30,31);1-3,5H,4,7H2
InChIKeyHQKGCBSOHOOGKE-UHFFFAOYSA-N
MW608.72 g/mol
LogP4.35
Rot. Bonds8

About 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine (PubChem CID 69342501) has the molecular formula C30H36N6O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine
PubChem CID69342501
Molecular FormulaC30H36N6O6S
Molecular Weight608.72 g/mol
Exact Mass608.24
IUPAC Name1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cnc(C(=O)O)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.NCc1cccnc1
InChIInChI=1S/C24H28N4O6S.C6H8N2/c1-14-7-8-15(9-20(14)28-12-19(23(30)31)25-13-28)22(29)26-17-10-16(24(2,3)4)11-18(21(17)34-5)27-35(6,32)33;7-4-6-2-1-3-8-5-6/h7-13,27H,1-6H3,(H,26,29)(H,30,31);1-3,5H,4,7H2
InChIKeyHQKGCBSOHOOGKE-UHFFFAOYSA-N
XLogP4.35
TPSA178.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylate
CID 11562766
1-[5-[(5-tert-butyl-3-cyano-2-methoxyphenyl)carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;2,2-dimethylpropanamide
CID 69342282
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
3-[4-(5-ethyl-1-phenylpyrazol-4-yl)imidazol-1-yl]-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 21097094
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 10099947
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 91070095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)triazol-1-yl]-4-methylbenzamide
CID 21097136
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
CID 10326232
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
3-[5-[5-(2-aminoethyl)-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-[5-[2-(dimethylamino)ethyl]-1-phenylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 159177756

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine?
The IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine (CID 69342501) is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine.
What is the SMILES notation for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine?
The canonical SMILES for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine is COc1c(NC(=O)c2ccc(C)c(-n3cnc(C(=O)O)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.NCc1cccnc1.
What is the InChIKey of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine?
The InChIKey is HQKGCBSOHOOGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S.C6H8N2/c1-14-7-8-15(9-20(14)28-12-19(23(30)31)25-13-28)22(29)26-17-10-16(24(2,3)4)11-18(21(17)34-5)27-35(6,32)33;7-4-6-2-1-3-8-5-6/h7-13,27H,1-6H3,(H,26,29)(H,30,31);1-3,5H,4,7H2.
What are the key properties of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine?
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine has a molecular weight of 608.72 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine is sourced from PubChem (CID 69342501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).