3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid

C36H35F3N4O6 — CID 69028976

IUPAC3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-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)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H35F3N4O6/c37-36(38,39)35(48)49-28-18-12-24(13-19-28)22-30(42-32(44)11-5-7-21-41-31-10-4-6-20-40-31)34(47)43-29(23-33(45)46)27-16-14-26(15-17-27)25-8-2-1-3-9-25/h1-4,6,8-10,12-20,29-30H,5,7,11,21-23H2,(H,40,41)(H,42,44)(H,43,47)(H,45,46)/t29?,30-/m0/s1
InChIKeyDVTHFJXLUQHLPY-ZSXSBBPPSA-N
MW676.69 g/mol
LogP5.86
Rot. Bonds16

About 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid (PubChem CID 69028976) has the molecular formula C36H35F3N4O6 and a molecular weight of 676.69 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid
PubChem CID69028976
Molecular FormulaC36H35F3N4O6
Molecular Weight676.69 g/mol
Exact Mass676.25
IUPAC Name3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-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)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H35F3N4O6/c37-36(38,39)35(48)49-28-18-12-24(13-19-28)22-30(42-32(44)11-5-7-21-41-31-10-4-6-20-40-31)34(47)43-29(23-33(45)46)27-16-14-26(15-17-27)25-8-2-1-3-9-25/h1-4,6,8-10,12-20,29-30H,5,7,11,21-23H2,(H,40,41)(H,42,44)(H,43,47)(H,45,46)/t29?,30-/m0/s1
InChIKeyDVTHFJXLUQHLPY-ZSXSBBPPSA-N
XLogP5.86
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.69
LogP ≤ 55.86
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-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid (CID 69028976) is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-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)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
The InChIKey is DVTHFJXLUQHLPY-ZSXSBBPPSA-N. The full InChI is InChI=1S/C36H35F3N4O6/c37-36(38,39)35(48)49-28-18-12-24(13-19-28)22-30(42-32(44)11-5-7-21-41-31-10-4-6-20-40-31)34(47)43-29(23-33(45)46)27-16-14-26(15-17-27)25-8-2-1-3-9-25/h1-4,6,8-10,12-20,29-30H,5,7,11,21-23H2,(H,40,41)(H,42,44)(H,43,47)(H,45,46)/t29?,30-/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid has a molecular weight of 676.69 g/mol, XLogP of 5.86, 16 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-[5-(pyridin-2-ylamino)pentanoylamino]-3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 69028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).