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

C56H70N8O9 — CID 159749795

IUPACmethyl (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
SMILESCOC(=O)C[C@H](N)c1cncc(-c2c(C)cncc2C)c1.COC(=O)C[C@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1cncc(-c2c(C)cncc2C)c1.Cc1ccn(C(CC(C)C)C(=O)O)c(=O)c1
InChIInChI=1S/C28H34N4O4.C16H19N3O2.C12H17NO3/c1-17(2)9-24(32-8-7-18(3)10-25(32)33)28(35)31-23(12-26(34)36-6)21-11-22(16-30-15-21)27-19(4)13-29-14-20(27)5;1-10-6-18-7-11(2)16(10)13-4-12(8-19-9-13)14(17)5-15(20)21-3;1-8(2)6-10(12(15)16)13-5-4-9(3)7-11(13)14/h7-8,10-11,13-17,23-24H,9,12H2,1-6H3,(H,31,35);4,6-9,14H,5,17H2,1-3H3;4-5,7-8,10H,6H2,1-3H3,(H,15,16)/t23-,24?;14-;/m00./s1
InChIKeyNDMVZSLLAUMLEI-HLTNXXGXSA-N
MW999.22 g/mol
LogP8.39
Rot. Bonds17

About 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

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 (PubChem CID 159749795) has the molecular formula C56H70N8O9 and a molecular weight of 999.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID159749795
Molecular FormulaC56H70N8O9
Molecular Weight999.22 g/mol
Exact Mass998.53
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](N)c1cncc(-c2c(C)cncc2C)c1.COC(=O)C[C@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1cncc(-c2c(C)cncc2C)c1.Cc1ccn(C(CC(C)C)C(=O)O)c(=O)c1
InChIInChI=1S/C28H34N4O4.C16H19N3O2.C12H17NO3/c1-17(2)9-24(32-8-7-18(3)10-25(32)33)28(35)31-23(12-26(34)36-6)21-11-22(16-30-15-21)27-19(4)13-29-14-20(27)5;1-10-6-18-7-11(2)16(10)13-4-12(8-19-9-13)14(17)5-15(20)21-3;1-8(2)6-10(12(15)16)13-5-4-9(3)7-11(13)14/h7-8,10-11,13-17,23-24H,9,12H2,1-6H3,(H,31,35);4,6-9,14H,5,17H2,1-3H3;4-5,7-8,10H,6H2,1-3H3,(H,15,16)/t23-,24?;14-;/m00./s1
InChIKeyNDMVZSLLAUMLEI-HLTNXXGXSA-N
XLogP8.39
TPSA240.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.22
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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
methyl 3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate
CID 175085515
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid
CID 146186699
(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
(3R)-3-[5-(2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789229
methyl (3S)-3-[[2-(5,5-dimethyl-2-methylidenepiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate
CID 153352654
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
ethyl 3-[2-(2,6-dimethylphenyl)-4-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139580197
3-[6-(2,6-dimethylphenyl)pyrazin-2-yl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 176789095
(3S)-3-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2-methoxy-4-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]propanoic acid
CID 155374637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](N)c1cncc(-c2c(C)cncc2C)c1.COC(=O)C[C@H](NC(=O)C(CC(C)C)n1ccc(C)cc1=O)c1cncc(-c2c(C)cncc2C)c1.Cc1ccn(C(CC(C)C)C(=O)O)c(=O)c1.
What is the InChIKey of 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?
The InChIKey is NDMVZSLLAUMLEI-HLTNXXGXSA-N. The full InChI is InChI=1S/C28H34N4O4.C16H19N3O2.C12H17NO3/c1-17(2)9-24(32-8-7-18(3)10-25(32)33)28(35)31-23(12-26(34)36-6)21-11-22(16-30-15-21)27-19(4)13-29-14-20(27)5;1-10-6-18-7-11(2)16(10)13-4-12(8-19-9-13)14(17)5-15(20)21-3;1-8(2)6-10(12(15)16)13-5-4-9(3)7-11(13)14/h7-8,10-11,13-17,23-24H,9,12H2,1-6H3,(H,31,35);4,6-9,14H,5,17H2,1-3H3;4-5,7-8,10H,6H2,1-3H3,(H,15,16)/t23-,24?;14-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 999.22 g/mol, XLogP of 8.39, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159749795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).