ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate

C34H47N3O4 — CID 146183478

About ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate

ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate (PubChem CID 146183478) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
• PubChem CID: 146183478
• Molecular Formula: C34H47N3O4
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.36
• IUPAC Name: ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)C(CC(C)C)N1C=CC(CCN(C)C)=CC1O)c1cccc(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C34H47N3O4/c1-8-41-32(39)22-29(27-13-10-14-28(21-27)33-24(4)11-9-12-25(33)5)35-34(40)30(19-23(2)3)37-18-16-26(20-31(37)38)15-17-36(6)7/h9-14,16,18,20-21,23,29-31,38H,8,15,17,19,22H2,1-7H3,(H,35,40)/t29-,30?,31?/m0/s1
• InChIKey: JEVXWXREPMHKNF-LRBNCQHVSA-N
• XLogP: 5.52
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate (CID 146183478) is ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate is CCOC(=O)C[C@H](NC(=O)C(CC(C)C)N1C=CC(CCN(C)C)=CC1O)c1cccc(-c2c(C)cccc2C)c1.

What is the InChIKey of ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The InChIKey is JEVXWXREPMHKNF-LRBNCQHVSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-8-41-32(39)22-29(27-13-10-14-28(21-27)33-24(4)11-9-12-25(33)5)35-34(40)30(19-23(2)3)37-18-16-26(20-31(37)38)15-17-36(6)7/h9-14,16,18,20-21,23,29-31,38H,8,15,17,19,22H2,1-7H3,(H,35,40)/t29-,30?,31?/m0/s1.

What are the key properties of ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate has a molecular weight of 561.77 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-[4-[2-(dimethylamino)ethyl]-2-hydroxy-2H-pyridin-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 146183478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).