methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate

C31H43N3O3 — CID 153352654

IUPACmethyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate
SMILESC=C1CCC(C)(C)CN1C(CC(C)C)C(=O)N[C@@H](CC(=O)OC)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C31H43N3O3/c1-20(2)14-27(34-19-31(6,7)13-12-23(34)5)30(36)33-26(16-28(35)37-8)24-15-25(18-32-17-24)29-21(3)10-9-11-22(29)4/h9-11,15,17-18,20,26-27H,5,12-14,16,19H2,1-4,6-8H3,(H,33,36)/t26-,27?/m0/s1
InChIKeyNERNKDXNQAGJHF-QBHOUYDASA-N
MW505.70 g/mol
LogP6.14
Rot. Bonds9

About methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate

methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate (PubChem CID 153352654) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate
PubChem CID153352654
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Namemethyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate
SMILESC=C1CCC(C)(C)CN1C(CC(C)C)C(=O)N[C@@H](CC(=O)OC)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C31H43N3O3/c1-20(2)14-27(34-19-31(6,7)13-12-23(34)5)30(36)33-26(16-28(35)37-8)24-15-25(18-32-17-24)29-21(3)10-9-11-22(29)4/h9-11,15,17-18,20,26-27H,5,12-14,16,19H2,1-4,6-8H3,(H,33,36)/t26-,27?/m0/s1
InChIKeyNERNKDXNQAGJHF-QBHOUYDASA-N
XLogP6.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146182819
ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate
CID 153352836
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid;methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoate
CID 159518711
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189238
methyl (3S)-3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate;methyl (3S)-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 159749795
2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide
CID 158257791
(3R)-3-[[(2S)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
CID 176788757
(2S)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 159826304
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 146182883
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146186675
methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 175092496
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid
CID 146186699

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate?
The IUPAC name of methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate (CID 153352654) is methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate?
The canonical SMILES for methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate is C=C1CCC(C)(C)CN1C(CC(C)C)C(=O)N[C@@H](CC(=O)OC)c1cncc(-c2c(C)cccc2C)c1.
What is the InChIKey of methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate?
The InChIKey is NERNKDXNQAGJHF-QBHOUYDASA-N. The full InChI is InChI=1S/C31H43N3O3/c1-20(2)14-27(34-19-31(6,7)13-12-23(34)5)30(36)33-26(16-28(35)37-8)24-15-25(18-32-17-24)29-21(3)10-9-11-22(29)4/h9-11,15,17-18,20,26-27H,5,12-14,16,19H2,1-4,6-8H3,(H,33,36)/t26-,27?/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate?
methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate has a molecular weight of 505.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate is sourced from PubChem (CID 153352654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).