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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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