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

C31H32N4O4S — CID 10120272

IUPAC3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N4O4S/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/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)/t26?,27-/m0/s1
InChIKeyVOENVFOYYDMCFA-GEVKEYJPSA-N
MW556.69 g/mol
LogP5.06
Rot. Bonds14

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

3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid (PubChem CID 10120272) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
PubChem CID10120272
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)[C@H](Cc1cccs1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N4O4S/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/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)/t26?,27-/m0/s1
InChIKeyVOENVFOYYDMCFA-GEVKEYJPSA-N
XLogP5.06
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid (CID 10120272) is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic 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?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid is 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?
The InChIKey is VOENVFOYYDMCFA-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H32N4O4S/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/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)/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?
3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid has a molecular weight of 556.69 g/mol, XLogP of 5.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 10120272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).