methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C32H42N2O7S — CID 56589389

About methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589389) has the molecular formula C32H42N2O7S and a molecular weight of 598.76 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
• PubChem CID: 56589389
• Molecular Formula: C32H42N2O7S
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.27
• IUPAC Name: methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
• SMILES: COC(=O)[C@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
• InChI: InChI=1S/C32H42N2O7S/c1-20-32(30(37)40-7)18-22(16-28(35)33-19-23-9-8-14-42-23)29(36)34(26(32)17-27(41-20)31(2,3)4)13-12-21-10-11-24(38-5)25(15-21)39-6/h8-11,14-15,17,20,22,27H,12-13,16,18-19H2,1-7H3,(H,33,35)/t20-,22+,27-,32+/m1/s1
• InChIKey: RJDKSALLVWVLRP-GPNDJGTDSA-N
• XLogP: 4.74
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589389) is methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

What is the SMILES notation for methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

The canonical SMILES for methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COC(=O)[C@]12C[C@H](CC(=O)NCc3cccs3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C.

What is the InChIKey of methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

The InChIKey is RJDKSALLVWVLRP-GPNDJGTDSA-N. The full InChI is InChI=1S/C32H42N2O7S/c1-20-32(30(37)40-7)18-22(16-28(35)33-19-23-9-8-14-42-23)29(36)34(26(32)17-27(41-20)31(2,3)4)13-12-21-10-11-24(38-5)25(15-21)39-6/h8-11,14-15,17,20,22,27H,12-13,16,18-19H2,1-7H3,(H,33,35)/t20-,22+,27-,32+/m1/s1.

What are the key properties of methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 598.76 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).