(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C22H29N3O5 — CID 169194373

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)[C@H](Cc3ccncc3)NC(=O)C[C@H]3CCOC3)C[C@@H]21
InChIInChI=1S/C22H29N3O5/c1-22(2)15-11-25(19(18(15)22)21(28)29)20(27)16(9-13-3-6-23-7-4-13)24-17(26)10-14-5-8-30-12-14/h3-4,6-7,14-16,18-19H,5,8-12H2,1-2H3,(H,24,26)(H,28,29)/t14-,15+,16+,18+,19+/m1/s1
InChIKeyMUFGHGANIMOFHG-DZBHQSCQSA-N
MW415.49 g/mol
LogP1.10
Rot. Bonds7

About (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 169194373) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID169194373
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)[C@H](Cc3ccncc3)NC(=O)C[C@H]3CCOC3)C[C@@H]21
InChIInChI=1S/C22H29N3O5/c1-22(2)15-11-25(19(18(15)22)21(28)29)20(27)16(9-13-3-6-23-7-4-13)24-17(26)10-14-5-8-30-12-14/h3-4,6-7,14-16,18-19H,5,8-12H2,1-2H3,(H,24,26)(H,28,29)/t14-,15+,16+,18+,19+/m1/s1
InChIKeyMUFGHGANIMOFHG-DZBHQSCQSA-N
XLogP1.10
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170165696
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193161
6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164560
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169194360
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194145
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170165703
methyl (1R,2S,5S)-3-[(2S)-3-cyclopropyl-2-[[(3S)-oxolane-3-carbonyl]amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169193204
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-pyrido[4,3-b][1,4]oxazin-2-yl]ethyl]-3-[(2S)-4,4-difluoro-2-[[(3S)-oxolane-3-carbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194397
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[3-(oxolan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167837
(1R,2S,5S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164629
(2R)-2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367062
2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 120580724

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 169194373) is (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)[C@H](Cc3ccncc3)NC(=O)C[C@H]3CCOC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is MUFGHGANIMOFHG-DZBHQSCQSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2)15-11-25(19(18(15)22)21(28)29)20(27)16(9-13-3-6-23-7-4-13)24-17(26)10-14-5-8-30-12-14/h3-4,6-7,14-16,18-19H,5,8-12H2,1-2H3,(H,24,26)(H,28,29)/t14-,15+,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 169194373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).