5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid

C22H28N4O4 — CID 26745208

IUPAC5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C22H28N4O4/c1-22(2,11-20(28)29)10-19(27)26-13-17-16(23-14-24-17)9-18(26)21(30)25(3)12-15-7-5-4-6-8-15/h4-8,14,18H,9-13H2,1-3H3,(H,23,24)(H,28,29)/t18-/m0/s1
InChIKeyMVYQIIURZRKQIJ-SFHVURJKSA-N
MW412.49 g/mol
LogP2.21
Rot. Bonds7

About 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 26745208) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID26745208
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C22H28N4O4/c1-22(2,11-20(28)29)10-19(27)26-13-17-16(23-14-24-17)9-18(26)21(30)25(3)12-15-7-5-4-6-8-15/h4-8,14,18H,9-13H2,1-3H3,(H,23,24)(H,28,29)/t18-/m0/s1
InChIKeyMVYQIIURZRKQIJ-SFHVURJKSA-N
XLogP2.21
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 26745208) is 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is CN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is MVYQIIURZRKQIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,11-20(28)29)10-19(27)26-13-17-16(23-14-24-17)9-18(26)21(30)25(3)12-15-7-5-4-6-8-15/h4-8,14,18H,9-13H2,1-3H3,(H,23,24)(H,28,29)/t18-/m0/s1.
What are the key properties of 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-6-[benzyl(methyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 26745208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).