methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate

C20H26N4O4 — CID 29147950

About methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 29147950) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 29147950
• Molecular Formula: C20H26N4O4
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.20
• IUPAC Name: methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1)C(C)C
• InChI: InChI=1S/C20H26N4O4/c1-12(2)16(19(25)28-4)23-20(26)24-9-8-15-17(22-11-21-15)18(24)13-6-5-7-14(10-13)27-3/h5-7,10-12,16,18H,8-9H2,1-4H3,(H,21,22)(H,23,26)/t16-,18+/m0/s1
• InChIKey: FQDAFSCTEXDGAG-FUHWJXTLSA-N
• XLogP: 2.27
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate (CID 29147950) is methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?

The InChIKey is FQDAFSCTEXDGAG-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)16(19(25)28-4)23-20(26)24-9-8-15-17(22-11-21-15)18(24)13-6-5-7-14(10-13)27-3/h5-7,10-12,16,18H,8-9H2,1-4H3,(H,21,22)(H,23,26)/t16-,18+/m0/s1.

What are the key properties of methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 386.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4R)-4-(3-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 29147950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).