methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C45H38N8O6S2 — CID 157092408

IUPACmethyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3cccnc3)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C23H20N4O3S.C22H18N4O3S/c1-15-10-20(21(28)25-18-7-5-16(6-8-18)23(29)30-2)27(12-15)13-19-14-31-22(26-19)17-4-3-9-24-11-17;1-14-9-19(20(27)24-17-6-4-15(5-7-17)22(28)29)26(11-14)12-18-13-30-21(25-18)16-3-2-8-23-10-16/h3-12,14H,13H2,1-2H3,(H,25,28);2-11,13H,12H2,1H3,(H,24,27)(H,28,29)
InChIKeyAEUULOIVKVBNGR-UHFFFAOYSA-N
MW850.98 g/mol
LogP8.72
Rot. Bonds12

About methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 157092408) has the molecular formula C45H38N8O6S2 and a molecular weight of 850.98 g/mol. Its IUPAC name is methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID157092408
Molecular FormulaC45H38N8O6S2
Molecular Weight850.98 g/mol
Exact Mass850.24
IUPAC Namemethyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3cccnc3)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C23H20N4O3S.C22H18N4O3S/c1-15-10-20(21(28)25-18-7-5-16(6-8-18)23(29)30-2)27(12-15)13-19-14-31-22(26-19)17-4-3-9-24-11-17;1-14-9-19(20(27)24-17-6-4-15(5-7-17)22(28)29)26(11-14)12-18-13-30-21(25-18)16-3-2-8-23-10-16/h3-12,14H,13H2,1-2H3,(H,25,28);2-11,13H,12H2,1H3,(H,24,27)(H,28,29)
InChIKeyAEUULOIVKVBNGR-UHFFFAOYSA-N
XLogP8.72
TPSA183.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-Methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463479
4-[[1-[(2-Cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
CID 146501176
4-[[1-[[2-(Cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
CID 146501151
4-[[4-Methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501182
6-[[8-[4-(5-Carboxypentylcarbamoyl)-1,3-thiazol-2-yl]-35-[hydroxy(phenyl)methyl]-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-28-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 16130640
4-[4-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]-1H-pyrrole-2-carboxylic acid
CID 15986305
3-[5-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68109691
4-Piperazin-1-yl-3-[[2-[3-[[4-(propan-2-ylamino)-1-[2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidine-4-carbonyl]amino]thiophen-2-yl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 126661437
Methyl 4-[[1-[(2-bromo-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
CID 142463480
Methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
CID 142463551
Methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
CID 142463654
Methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
CID 146544475

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 157092408) is methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(-c3cccnc3)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1.
What is the InChIKey of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is AEUULOIVKVBNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S.C22H18N4O3S/c1-15-10-20(21(28)25-18-7-5-16(6-8-18)23(29)30-2)27(12-15)13-19-14-31-22(26-19)17-4-3-9-24-11-17;1-14-9-19(20(27)24-17-6-4-15(5-7-17)22(28)29)26(11-14)12-18-13-30-21(25-18)16-3-2-8-23-10-16/h3-12,14H,13H2,1-2H3,(H,25,28);2-11,13H,12H2,1H3,(H,24,27)(H,28,29).
What are the key properties of methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 850.98 g/mol, XLogP of 8.72, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 157092408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).