(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide

C27H40N6O6 — CID 11800689

IUPAC(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ncccc2o1
InChIInChI=1S/C27H40N6O6/c1-15(20(36)25-32-22-17(39-25)11-10-12-28-22)29-23(37)16(13-19(35)33(8)9)30-24(38)21(27(5,6)7)31-18(34)14-26(2,3)4/h10-12,15-16,21H,13-14H2,1-9H3,(H,29,37)(H,30,38)(H,31,34)/t15?,16-,21+/m0/s1
InChIKeyVNUAFTKUUHDVCJ-XLHBHFNASA-N
MW544.65 g/mol
LogP1.84
Rot. Bonds10

About (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide (PubChem CID 11800689) has the molecular formula C27H40N6O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide
PubChem CID11800689
Molecular FormulaC27H40N6O6
Molecular Weight544.65 g/mol
Exact Mass544.30
IUPAC Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ncccc2o1
InChIInChI=1S/C27H40N6O6/c1-15(20(36)25-32-22-17(39-25)11-10-12-28-22)29-23(37)16(13-19(35)33(8)9)30-24(38)21(27(5,6)7)31-18(34)14-26(2,3)4/h10-12,15-16,21H,13-14H2,1-9H3,(H,29,37)(H,30,38)(H,31,34)/t15?,16-,21+/m0/s1
InChIKeyVNUAFTKUUHDVCJ-XLHBHFNASA-N
XLogP1.84
TPSA163.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide (CID 11800689) is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ncccc2o1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide?
The InChIKey is VNUAFTKUUHDVCJ-XLHBHFNASA-N. The full InChI is InChI=1S/C27H40N6O6/c1-15(20(36)25-32-22-17(39-25)11-10-12-28-22)29-23(37)16(13-19(35)33(8)9)30-24(38)21(27(5,6)7)31-18(34)14-26(2,3)4/h10-12,15-16,21H,13-14H2,1-9H3,(H,29,37)(H,30,38)(H,31,34)/t15?,16-,21+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide has a molecular weight of 544.65 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 11800689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).