3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid

C36H40FN5O5 — CID 23796292

IUPAC3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)c1
InChIInChI=1S/C36H40FN5O5/c1-36(2,3)32-22-31(40(4)39-32)35(46)42(14-13-33(43)44)23-24-7-5-8-25(19-24)26-11-12-30(41-15-17-47-18-16-41)29(21-26)38-34(45)27-9-6-10-28(37)20-27/h5-12,19-22H,13-18,23H2,1-4H3,(H,38,45)(H,43,44)
InChIKeyQNQZNCYCHOSJGL-UHFFFAOYSA-N
MW641.74 g/mol
LogP5.73
Rot. Bonds10

About 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 23796292) has the molecular formula C36H40FN5O5 and a molecular weight of 641.74 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid
PubChem CID23796292
Molecular FormulaC36H40FN5O5
Molecular Weight641.74 g/mol
Exact Mass641.30
IUPAC Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)c1
InChIInChI=1S/C36H40FN5O5/c1-36(2,3)32-22-31(40(4)39-32)35(46)42(14-13-33(43)44)23-24-7-5-8-25(19-24)26-11-12-30(41-15-17-47-18-16-41)29(21-26)38-34(45)27-9-6-10-28(37)20-27/h5-12,19-22H,13-18,23H2,1-4H3,(H,38,45)(H,43,44)
InChIKeyQNQZNCYCHOSJGL-UHFFFAOYSA-N
XLogP5.73
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid (CID 23796292) is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3cccc(F)c3)c2)c1.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is QNQZNCYCHOSJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O5/c1-36(2,3)32-22-31(40(4)39-32)35(46)42(14-13-33(43)44)23-24-7-5-8-25(19-24)26-11-12-30(41-15-17-47-18-16-41)29(21-26)38-34(45)27-9-6-10-28(37)20-27/h5-12,19-22H,13-18,23H2,1-4H3,(H,38,45)(H,43,44).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid?
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 641.74 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[3-[(3-fluorobenzoyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23796292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).