3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid

C35H33F3N4O6 — CID 69033091

IUPAC3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)[C@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H33F3N4O6/c36-35(37,38)34(47)48-27-17-11-23(12-18-27)21-29(41-31(43)10-6-20-40-30-9-4-5-19-39-30)33(46)42-28(22-32(44)45)26-15-13-25(14-16-26)24-7-2-1-3-8-24/h1-5,7-9,11-19,28-29H,6,10,20-22H2,(H,39,40)(H,41,43)(H,42,46)(H,44,45)/t28?,29-/m0/s1
InChIKeyOKPIWABSXNPUDL-XIJSCUBXSA-N
MW662.67 g/mol
LogP5.47
Rot. Bonds15

About 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid (PubChem CID 69033091) has the molecular formula C35H33F3N4O6 and a molecular weight of 662.67 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid
PubChem CID69033091
Molecular FormulaC35H33F3N4O6
Molecular Weight662.67 g/mol
Exact Mass662.24
IUPAC Name3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)[C@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H33F3N4O6/c36-35(37,38)34(47)48-27-17-11-23(12-18-27)21-29(41-31(43)10-6-20-40-30-9-4-5-19-39-30)33(46)42-28(22-32(44)45)26-15-13-25(14-16-26)24-7-2-1-3-8-24/h1-5,7-9,11-19,28-29H,6,10,20-22H2,(H,39,40)(H,41,43)(H,42,46)(H,44,45)/t28?,29-/m0/s1
InChIKeyOKPIWABSXNPUDL-XIJSCUBXSA-N
XLogP5.47
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid (CID 69033091) is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid is O=C(O)CC(NC(=O)[C@H](Cc1ccc(OC(=O)C(F)(F)F)cc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The InChIKey is OKPIWABSXNPUDL-XIJSCUBXSA-N. The full InChI is InChI=1S/C35H33F3N4O6/c36-35(37,38)34(47)48-27-17-11-23(12-18-27)21-29(41-31(43)10-6-20-40-30-9-4-5-19-39-30)33(46)42-28(22-32(44)45)26-15-13-25(14-16-26)24-7-2-1-3-8-24/h1-5,7-9,11-19,28-29H,6,10,20-22H2,(H,39,40)(H,41,43)(H,42,46)(H,44,45)/t28?,29-/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid has a molecular weight of 662.67 g/mol, XLogP of 5.47, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 69033091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).