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

C43H46N8O6S2 — CID 160950755

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

methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 160950755) has the molecular formula C43H46N8O6S2 and a molecular weight of 835.03 g/mol. Its IUPAC name is methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
• PubChem CID: 160950755
• Molecular Formula: C43H46N8O6S2
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.30
• IUPAC Name: methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
• SMILES: COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCCC3)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC3)n2)c1
• InChI: InChI=1S/C22H24N4O3S.C21H22N4O3S/c1-15-11-19(20(27)23-17-7-5-16(6-8-17)21(28)29-2)26(12-15)13-18-14-30-22(24-18)25-9-3-4-10-25;1-14-10-18(19(26)22-16-6-4-15(5-7-16)20(27)28)25(11-14)12-17-13-29-21(23-17)24-8-2-3-9-24/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,23,27);4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,22,26)(H,27,28)
• InChIKey: SVSMXJFOFNNXDB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 163.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?

The IUPAC name of methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 160950755) is methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?

The canonical SMILES for methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCCC3)n2)cc1.Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC3)n2)c1.

What is the InChIKey of methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?

The InChIKey is SVSMXJFOFNNXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S.C21H22N4O3S/c1-15-11-19(20(27)23-17-7-5-16(6-8-17)21(28)29-2)26(12-15)13-18-14-30-22(24-18)25-9-3-4-10-25;1-14-10-18(19(26)22-16-6-4-15(5-7-16)20(27)28)25(11-14)12-17-13-29-21(23-17)24-8-2-3-9-24/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,23,27);4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,22,26)(H,27,28).

What are the key properties of methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?

methyl 4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 835.03 g/mol, XLogP of 7.79, 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-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate;4-[[4-methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 160950755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).