(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C60H73FN8O9 — CID 146183000

IUPAC(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cncc(-c2c(C)cccc2C)c1)n1cc(CCN(C)CCOCCNCCc2ccc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(-c4c(C)cccc4F)c3)c2)ccc1=O
InChIInChI=1S/C60H73FN8O9/c1-8-51(59(76)65-49(30-55(72)73)44-28-46(34-63-32-44)57-39(4)11-9-12-40(57)5)68-37-43(16-18-53(68)70)20-23-67(7)24-26-78-25-22-62-21-19-42-15-17-54(71)69(36-42)52(27-38(2)3)60(77)66-50(31-56(74)75)45-29-47(35-64-33-45)58-41(6)13-10-14-48(58)61/h9-18,28-29,32-38,49-52,62H,8,19-27,30-31H2,1-7H3,(H,65,76)(H,66,77)(H,72,73)(H,74,75)/t49-,50-,51-,52-/m0/s1
InChIKeyWPWNBLWUNNOKQI-CFOCFGCLSA-N
MW1069.29 g/mol
LogP7.72
Rot. Bonds29

About (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146183000) has the molecular formula C60H73FN8O9 and a molecular weight of 1069.29 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146183000
Molecular FormulaC60H73FN8O9
Molecular Weight1069.29 g/mol
Exact Mass1068.55
IUPAC Name(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cncc(-c2c(C)cccc2C)c1)n1cc(CCN(C)CCOCCNCCc2ccc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(-c4c(C)cccc4F)c3)c2)ccc1=O
InChIInChI=1S/C60H73FN8O9/c1-8-51(59(76)65-49(30-55(72)73)44-28-46(34-63-32-44)57-39(4)11-9-12-40(57)5)68-37-43(16-18-53(68)70)20-23-67(7)24-26-78-25-22-62-21-19-42-15-17-54(71)69(36-42)52(27-38(2)3)60(77)66-50(31-56(74)75)45-29-47(35-64-33-45)58-41(6)13-10-14-48(58)61/h9-18,28-29,32-38,49-52,62H,8,19-27,30-31H2,1-7H3,(H,65,76)(H,66,77)(H,72,73)(H,74,75)/t49-,50-,51-,52-/m0/s1
InChIKeyWPWNBLWUNNOKQI-CFOCFGCLSA-N
XLogP7.72
TPSA227.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.29
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 146182883
(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
2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide
CID 158257791
(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
methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 175092496
N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanamide;N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[5-(morpholin-4-ylmethyl)-2-oxo-1-pyridinyl]pentanamide
CID 158464176
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 139580007
3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
CID 176789138
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid
CID 139579971
(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146182819
(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
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]propanoic acid
CID 146186699

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 146183000) is (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)c1cncc(-c2c(C)cccc2C)c1)n1cc(CCN(C)CCOCCNCCc2ccc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(-c4c(C)cccc4F)c3)c2)ccc1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is WPWNBLWUNNOKQI-CFOCFGCLSA-N. The full InChI is InChI=1S/C60H73FN8O9/c1-8-51(59(76)65-49(30-55(72)73)44-28-46(34-63-32-44)57-39(4)11-9-12-40(57)5)68-37-43(16-18-53(68)70)20-23-67(7)24-26-78-25-22-62-21-19-42-15-17-54(71)69(36-42)52(27-38(2)3)60(77)66-50(31-56(74)75)45-29-47(35-64-33-45)58-41(6)13-10-14-48(58)61/h9-18,28-29,32-38,49-52,62H,8,19-27,30-31H2,1-7H3,(H,65,76)(H,66,77)(H,72,73)(H,74,75)/t49-,50-,51-,52-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 1069.29 g/mol, XLogP of 7.72, 29 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146183000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).