methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

C27H26N4O5S — CID 2720446

About methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720446) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720446
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1SC2=C(C(=O)Nc3ccc(C)c(C)c3)[C@H](c3ccc(OC)cc3)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C27H26N4O5S/c1-14-5-8-17(11-15(14)2)30-25(33)23-22(16-6-9-18(35-3)10-7-16)19(13-28)24(29)31-26(34)20(37-27(23)31)12-21(32)36-4/h5-11,20,22H,12,29H2,1-4H3,(H,30,33)/t20-,22+/m0/s1
• InChIKey: RZWBEOULEGRCOP-RBBKRZOGSA-N
• XLogP: 3.46
• TPSA: 134.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720446) is methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is COC(=O)C[C@@H]1SC2=C(C(=O)Nc3ccc(C)c(C)c3)[C@H](c3ccc(OC)cc3)C(C#N)=C(N)N2C1=O.

What is the InChIKey of methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The InChIKey is RZWBEOULEGRCOP-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-14-5-8-17(11-15(14)2)30-25(33)23-22(16-6-9-18(35-3)10-7-16)19(13-28)24(29)31-26(34)20(37-27(23)31)12-21(32)36-4/h5-11,20,22H,12,29H2,1-4H3,(H,30,33)/t20-,22+/m0/s1.

What are the key properties of methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 518.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,7R)-5-amino-6-cyano-8-[(3,4-dimethylphenyl)carbamoyl]-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).