(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C58H65FN6O8 — CID 146183060

IUPAC(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)COC(=O)C[C@H](NC(=O)C(CC(C)C)n2ccc(C3CC3)cc2=O)c2cncc(-c3c(C)cccc3C)c2)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)cc3C)c2)c(=O)c1
InChIInChI=1S/C58H65FN6O8/c1-33(2)18-49(65-17-15-41(25-52(65)67)40-12-13-40)57(71)63-48(43-24-44(30-61-29-43)55-36(5)10-9-11-37(55)6)27-54(70)73-32-35(4)19-50(64-16-14-34(3)20-51(64)66)58(72)62-47(26-53(68)69)42-23-45(31-60-28-42)56-38(7)21-46(59)22-39(56)8/h9-11,14-17,20-25,28-31,33,35,40,47-50H,12-13,18-19,26-27,32H2,1-8H3,(H,62,72)(H,63,71)(H,68,69)/t35?,47-,48-,49?,50-/m0/s1
InChIKeyUXGGNJMNNLFBNS-GDYQEDAOSA-N
MW993.19 g/mol
LogP9.67
Rot. Bonds21

About (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146183060) has the molecular formula C58H65FN6O8 and a molecular weight of 993.19 g/mol. Its IUPAC name is (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146183060
Molecular FormulaC58H65FN6O8
Molecular Weight993.19 g/mol
Exact Mass992.48
IUPAC Name(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)COC(=O)C[C@H](NC(=O)C(CC(C)C)n2ccc(C3CC3)cc2=O)c2cncc(-c3c(C)cccc3C)c2)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)cc3C)c2)c(=O)c1
InChIInChI=1S/C58H65FN6O8/c1-33(2)18-49(65-17-15-41(25-52(65)67)40-12-13-40)57(71)63-48(43-24-44(30-61-29-43)55-36(5)10-9-11-37(55)6)27-54(70)73-32-35(4)19-50(64-16-14-34(3)20-51(64)66)58(72)62-47(26-53(68)69)42-23-45(31-60-28-42)56-38(7)21-46(59)22-39(56)8/h9-11,14-17,20-25,28-31,33,35,40,47-50H,12-13,18-19,26-27,32H2,1-8H3,(H,62,72)(H,63,71)(H,68,69)/t35?,47-,48-,49?,50-/m0/s1
InChIKeyUXGGNJMNNLFBNS-GDYQEDAOSA-N
XLogP9.67
TPSA191.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.19
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 146183060) is (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1ccn([C@@H](CC(C)COC(=O)C[C@H](NC(=O)C(CC(C)C)n2ccc(C3CC3)cc2=O)c2cncc(-c3c(C)cccc3C)c2)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)cc3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is UXGGNJMNNLFBNS-GDYQEDAOSA-N. The full InChI is InChI=1S/C58H65FN6O8/c1-33(2)18-49(65-17-15-41(25-52(65)67)40-12-13-40)57(71)63-48(43-24-44(30-61-29-43)55-36(5)10-9-11-37(55)6)27-54(70)73-32-35(4)19-50(64-16-14-34(3)20-51(64)66)58(72)62-47(26-53(68)69)42-23-45(31-60-28-42)56-38(7)21-46(59)22-39(56)8/h9-11,14-17,20-25,28-31,33,35,40,47-50H,12-13,18-19,26-27,32H2,1-8H3,(H,62,72)(H,63,71)(H,68,69)/t35?,47-,48-,49?,50-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 993.19 g/mol, XLogP of 9.67, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146183060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).