2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate

C69H93N5O9 — CID 157492572

About 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate

2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate (PubChem CID 157492572) has the molecular formula C69H93N5O9 and a molecular weight of 1136.53 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
• PubChem CID: 157492572
• Molecular Formula: C69H93N5O9
• Molecular Weight: 1136.53 g/mol
• Exact Mass: 1135.70
• IUPAC Name: 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
• SMILES: COC(=O)C[C@H](N)c1cccc(-c2c(C)cccc2C)c1.COC(=O)C[C@H](NC(=O)C(CC(C)C)C1C=C(CCN(C)C)C(C)=CC1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cc(=O)n(C(CC(C)C)C(=O)O)cc1CCN(C)C
• InChI: InChI=1S/C35H46N2O4.C18H21NO2.C16H26N2O3/c1-22(2)17-30(29-20-26(15-16-37(6)7)25(5)18-32(29)38)35(40)36-31(21-33(39)41-8)27-13-10-14-28(19-27)34-23(3)11-9-12-24(34)4;1-12-6-4-7-13(2)18(12)15-9-5-8-14(10-15)16(19)11-17(20)21-3;1-11(2)8-14(16(20)21)18-10-13(6-7-17(4)5)12(3)9-15(18)19/h9-14,18-20,22,29-31H,15-17,21H2,1-8H3,(H,36,40);4-10,16H,11,19H2,1-3H3;9-11,14H,6-8H2,1-5H3,(H,20,21)/t29?,30?,31-;16-;/m00./s1
• InChIKey: BXLMFFKFCATXSQ-LAOYJGMMSA-N
• XLogP: 11.84
• TPSA: 190.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.53
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate (CID 157492572) is 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate.

What is the SMILES notation for 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The canonical SMILES for 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate is COC(=O)C[C@H](N)c1cccc(-c2c(C)cccc2C)c1.COC(=O)C[C@H](NC(=O)C(CC(C)C)C1C=C(CCN(C)C)C(C)=CC1=O)c1cccc(-c2c(C)cccc2C)c1.Cc1cc(=O)n(C(CC(C)C)C(=O)O)cc1CCN(C)C.

What is the InChIKey of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The InChIKey is BXLMFFKFCATXSQ-LAOYJGMMSA-N. The full InChI is InChI=1S/C35H46N2O4.C18H21NO2.C16H26N2O3/c1-22(2)17-30(29-20-26(15-16-37(6)7)25(5)18-32(29)38)35(40)36-31(21-33(39)41-8)27-13-10-14-28(19-27)34-23(3)11-9-12-24(34)4;1-12-6-4-7-13(2)18(12)15-9-5-8-14(10-15)16(19)11-17(20)21-3;1-11(2)8-14(16(20)21)18-10-13(6-7-17(4)5)12(3)9-15(18)19/h9-14,18-20,22,29-31H,15-17,21H2,1-8H3,(H,36,40);4-10,16H,11,19H2,1-3H3;9-11,14H,6-8H2,1-5H3,(H,20,21)/t29?,30?,31-;16-;/m00./s1.

What are the key properties of 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate has a molecular weight of 1136.53 g/mol, XLogP of 11.84, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;methyl (3S)-3-amino-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;methyl (3S)-3-[[2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxocyclohexa-2,4-dien-1-yl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 157492572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).