3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C33H33F3N4O6S — CID 69028424

IUPAC3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N4O4S.C2HF3O2/c36-29(12-6-18-33-28-11-4-5-17-32-28)34-27(20-25-10-7-19-40-25)31(39)35-26(21-30(37)38)24-15-13-23(14-16-24)22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-5,7-11,13-17,19,26-27H,6,12,18,20-21H2,(H,32,33)(H,34,36)(H,35,39)(H,37,38);(H,6,7)/t26?,27-;/m0./s1
InChIKeyOWWLYSVJNSJAEO-LEUNPYLKSA-N
MW670.71 g/mol
LogP5.70
Rot. Bonds14

About 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69028424) has the molecular formula C33H33F3N4O6S and a molecular weight of 670.71 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69028424
Molecular FormulaC33H33F3N4O6S
Molecular Weight670.71 g/mol
Exact Mass670.21
IUPAC Name3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N4O4S.C2HF3O2/c36-29(12-6-18-33-28-11-4-5-17-32-28)34-27(20-25-10-7-19-40-25)31(39)35-26(21-30(37)38)24-15-13-23(14-16-24)22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-5,7-11,13-17,19,26-27H,6,12,18,20-21H2,(H,32,33)(H,34,36)(H,35,39)(H,37,38);(H,6,7)/t26?,27-;/m0./s1
InChIKeyOWWLYSVJNSJAEO-LEUNPYLKSA-N
XLogP5.70
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69028424) is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OWWLYSVJNSJAEO-LEUNPYLKSA-N. The full InChI is InChI=1S/C31H32N4O4S.C2HF3O2/c36-29(12-6-18-33-28-11-4-5-17-32-28)34-27(20-25-10-7-19-40-25)31(39)35-26(21-30(37)38)24-15-13-23(14-16-24)22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-5,7-11,13-17,19,26-27H,6,12,18,20-21H2,(H,32,33)(H,34,36)(H,35,39)(H,37,38);(H,6,7)/t26?,27-;/m0./s1.
What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 670.71 g/mol, XLogP of 5.70, 14 rotatable bonds, 5 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-thiophen-2-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69028424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).