3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H48N6O9S2 — CID 159974735

About 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159974735) has the molecular formula C46H48N6O9S2 and a molecular weight of 893.06 g/mol. Its IUPAC name is 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159974735
• Molecular Formula: C46H48N6O9S2
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.29
• IUPAC Name: 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(O)c2)cc1.O=C(O)c1cccc(O)c1
• InChI: InChI=1S/C23H23N3O4S.C16H19N3O2S.C7H6O3/c1-14-21(31-13-25-14)16-7-5-15(6-8-16)11-24-22(29)20-10-19(28)12-26(20)23(30)17-3-2-4-18(27)9-17;1-10-15(22-9-19-10)12-4-2-11(3-5-12)7-18-16(21)14-6-13(20)8-17-14;8-6-3-1-2-5(4-6)7(9)10/h2-9,13,19-20,27-28H,10-12H2,1H3,(H,24,29);2-5,9,13-14,17,20H,6-8H2,1H3,(H,18,21);1-4,8H,(H,9,10)/t19-,20+;13-,14+;/m11./s1
• InChIKey: OEZSOPGSWPGUID-IYUIWZPASA-N
• XLogP: 5.26
• TPSA: 234.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159974735) is 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(O)c2)cc1.O=C(O)c1cccc(O)c1.

What is the InChIKey of 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OEZSOPGSWPGUID-IYUIWZPASA-N. The full InChI is InChI=1S/C23H23N3O4S.C16H19N3O2S.C7H6O3/c1-14-21(31-13-25-14)16-7-5-15(6-8-16)11-24-22(29)20-10-19(28)12-26(20)23(30)17-3-2-4-18(27)9-17;1-10-15(22-9-19-10)12-4-2-11(3-5-12)7-18-16(21)14-6-13(20)8-17-14;8-6-3-1-2-5(4-6)7(9)10/h2-9,13,19-20,27-28H,10-12H2,1H3,(H,24,29);2-5,9,13-14,17,20H,6-8H2,1H3,(H,18,21);1-4,8H,(H,9,10)/t19-,20+;13-,14+;/m11./s1.

What are the key properties of 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 893.06 g/mol, XLogP of 5.26, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxybenzoic acid;(2S,4R)-4-hydroxy-1-(3-hydroxybenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159974735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).