(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C54H56FN7O8 — CID 146183014

IUPAC(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn(C(CC(C)COC(=O)C[C@H](NC(=O)C(CC(C)C)n2ccc(C)cc2=O)c2cncc(-c3c(C)cccc3F)c2)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3ccccc3C#N)c2)c(=O)c1
InChIInChI=1S/C54H56FN7O8/c1-32(2)18-46(61-16-14-33(3)20-48(61)63)53(68)60-45(40-23-41(30-58-29-40)52-36(6)10-9-13-43(52)55)25-51(67)70-31-35(5)19-47(62-17-15-34(4)21-49(62)64)54(69)59-44(24-50(65)66)39-22-38(27-57-28-39)42-12-8-7-11-37(42)26-56/h7-17,20-23,27-30,32,35,44-47H,18-19,24-25,31H2,1-6H3,(H,59,69)(H,60,68)(H,65,66)/t35?,44-,45-,46?,47?/m0/s1
InChIKeySUNXXKZHYPVMII-RJGSWQGRSA-N
MW950.08 g/mol
LogP8.05
Rot. Bonds20

About (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146183014) has the molecular formula C54H56FN7O8 and a molecular weight of 950.08 g/mol. Its IUPAC name is (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID146183014
Molecular FormulaC54H56FN7O8
Molecular Weight950.08 g/mol
Exact Mass949.42
IUPAC Name(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn(C(CC(C)COC(=O)C[C@H](NC(=O)C(CC(C)C)n2ccc(C)cc2=O)c2cncc(-c3c(C)cccc3F)c2)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3ccccc3C#N)c2)c(=O)c1
InChIInChI=1S/C54H56FN7O8/c1-32(2)18-46(61-16-14-33(3)20-48(61)63)53(68)60-45(40-23-41(30-58-29-40)52-36(6)10-9-13-43(52)55)25-51(67)70-31-35(5)19-47(62-17-15-34(4)21-49(62)64)54(69)59-44(24-50(65)66)39-22-38(27-57-28-39)42-12-8-7-11-37(42)26-56/h7-17,20-23,27-30,32,35,44-47H,18-19,24-25,31H2,1-6H3,(H,59,69)(H,60,68)(H,65,66)/t35?,44-,45-,46?,47?/m0/s1
InChIKeySUNXXKZHYPVMII-RJGSWQGRSA-N
XLogP8.05
TPSA215.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.08
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146183014) is (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccn(C(CC(C)COC(=O)C[C@H](NC(=O)C(CC(C)C)n2ccc(C)cc2=O)c2cncc(-c3c(C)cccc3F)c2)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3ccccc3C#N)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is SUNXXKZHYPVMII-RJGSWQGRSA-N. The full InChI is InChI=1S/C54H56FN7O8/c1-32(2)18-46(61-16-14-33(3)20-48(61)63)53(68)60-45(40-23-41(30-58-29-40)52-36(6)10-9-13-43(52)55)25-51(67)70-31-35(5)19-47(62-17-15-34(4)21-49(62)64)54(69)59-44(24-50(65)66)39-22-38(27-57-28-39)42-12-8-7-11-37(42)26-56/h7-17,20-23,27-30,32,35,44-47H,18-19,24-25,31H2,1-6H3,(H,59,69)(H,60,68)(H,65,66)/t35?,44-,45-,46?,47?/m0/s1.
What are the key properties of (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 950.08 g/mol, XLogP of 8.05, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146183014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).