ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate

C32H43N3O3 — CID 153352836

About ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate

ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate (PubChem CID 153352836) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate
• PubChem CID: 153352836
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate
• SMILES: C=C1C=C(C)C=CN1C(CC(C)C)C(=O)N[C@H](CC(=O)OC)c1cncc(-c2c(C)cccc2C)c1.CC
• InChI: InChI=1S/C30H37N3O3.C2H6/c1-19(2)13-27(33-12-11-20(3)14-23(33)6)30(35)32-26(16-28(34)36-7)24-15-25(18-31-17-24)29-21(4)9-8-10-22(29)5;1-2/h8-12,14-15,17-19,26-27H,6,13,16H2,1-5,7H3,(H,32,35);1-2H3/t26-,27?;/m1./s1
• InChIKey: UNIALCJKZCVKDR-YEZYPHQHSA-N
• XLogP: 6.82
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate?

The IUPAC name of 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) is ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate.

What is the SMILES notation for ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate?

The canonical SMILES for ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate is C=C1C=C(C)C=CN1C(CC(C)C)C(=O)N[C@H](CC(=O)OC)c1cncc(-c2c(C)cccc2C)c1.CC.

What is the InChIKey of ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate?

The InChIKey is UNIALCJKZCVKDR-YEZYPHQHSA-N. The full InChI is InChI=1S/C30H37N3O3.C2H6/c1-19(2)13-27(33-12-11-20(3)14-23(33)6)30(35)32-26(16-28(34)36-7)24-15-25(18-31-17-24)29-21(4)9-8-10-22(29)5;1-2/h8-12,14-15,17-19,26-27H,6,13,16H2,1-5,7H3,(H,32,35);1-2H3/t26-,27?;/m1./s1.

What are the key properties of ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate?

ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate has a molecular weight of 517.71 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl (3R)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-methylidene-1-pyridinyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 153352836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).