(2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H47N9O4S — CID 170578326

About (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170578326) has the molecular formula C47H47N9O4S and a molecular weight of 834.02 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170578326
• Molecular Formula: C47H47N9O4S
• Molecular Weight: 834.02 g/mol
• Exact Mass: 833.35
• IUPAC Name: (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](c2cc(-c3cnc(N4CCC(c5ccc6nnc(-c7ccccc7O)cc6c5)CC4)nc3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H47N9O4S/c1-28(2)43(46(59)56-18-6-8-40(56)45(58)48-24-30-10-12-32(13-11-30)44-29(3)51-27-61-44)42-23-38(54-60-42)35-25-49-47(50-26-35)55-19-16-31(17-20-55)33-14-15-37-34(21-33)22-39(53-52-37)36-7-4-5-9-41(36)57/h4-5,7,9-15,21-23,25-28,31,40,43,57H,6,8,16-20,24H2,1-3H3,(H,48,58)/t40-,43-/m0/s1
• InChIKey: MEDJWHVMULJTQQ-NWFICIJOSA-N
• XLogP: 8.31
• TPSA: 163.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.02
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170578326) is (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](c2cc(-c3cnc(N4CCC(c5ccc6nnc(-c7ccccc7O)cc6c5)CC4)nc3)no2)C(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MEDJWHVMULJTQQ-NWFICIJOSA-N. The full InChI is InChI=1S/C47H47N9O4S/c1-28(2)43(46(59)56-18-6-8-40(56)45(58)48-24-30-10-12-32(13-11-30)44-29(3)51-27-61-44)42-23-38(54-60-42)35-25-49-47(50-26-35)55-19-16-31(17-20-55)33-14-15-37-34(21-33)22-39(53-52-37)36-7-4-5-9-41(36)57/h4-5,7,9-15,21-23,25-28,31,40,43,57H,6,8,16-20,24H2,1-3H3,(H,48,58)/t40-,43-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 834.02 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170578326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).