N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide

C21H31N5O4 — CID 71120754

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide
SMILESCC1(C)CC(Cn2c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c3cccnc32)CCO1
InChIInChI=1S/C21H31N5O4/c1-20(2,3)15(16(22)27)24-18(28)26-14-7-6-9-23-17(14)25(19(26)29)12-13-8-10-30-21(4,5)11-13/h6-7,9,13,15H,8,10-12H2,1-5H3,(H2,22,27)(H,24,28)/t13?,15-/m1/s1
InChIKeyKKCALSPIGVCIAI-AWKYBWMHSA-N
MW417.51 g/mol
LogP1.86
Rot. Bonds4

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide (PubChem CID 71120754) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide
PubChem CID71120754
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide
SMILESCC1(C)CC(Cn2c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c3cccnc32)CCO1
InChIInChI=1S/C21H31N5O4/c1-20(2,3)15(16(22)27)24-18(28)26-14-7-6-9-23-17(14)25(19(26)29)12-13-8-10-30-21(4,5)11-13/h6-7,9,13,15H,8,10-12H2,1-5H3,(H2,22,27)(H,24,28)/t13?,15-/m1/s1
InChIKeyKKCALSPIGVCIAI-AWKYBWMHSA-N
XLogP1.86
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide (CID 71120754) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide is CC1(C)CC(Cn2c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c3cccnc32)CCO1.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide?
The InChIKey is KKCALSPIGVCIAI-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-20(2,3)15(16(22)27)24-18(28)26-14-7-6-9-23-17(14)25(19(26)29)12-13-8-10-30-21(4,5)11-13/h6-7,9,13,15H,8,10-12H2,1-5H3,(H2,22,27)(H,24,28)/t13?,15-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide is sourced from PubChem (CID 71120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).