3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid

C24H24N6O5 — CID 70202825

IUPAC3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)NC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C24H24N6O5/c31-21(30-20(23(33)34)11-17-3-2-8-26-13-17)15-27-22(32)18-4-1-5-19(12-18)29-24(35)28-14-16-6-9-25-10-7-16/h1-10,12-13,20H,11,14-15H2,(H,27,32)(H,30,31)(H,33,34)(H2,28,29,35)
InChIKeyVZYCUUUNVSNNFO-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.34
Rot. Bonds10

About 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid

3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 70202825) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID70202825
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)NC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C24H24N6O5/c31-21(30-20(23(33)34)11-17-3-2-8-26-13-17)15-27-22(32)18-4-1-5-19(12-18)29-24(35)28-14-16-6-9-25-10-7-16/h1-10,12-13,20H,11,14-15H2,(H,27,32)(H,30,31)(H,33,34)(H2,28,29,35)
InChIKeyVZYCUUUNVSNNFO-UHFFFAOYSA-N
XLogP1.34
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 70202825) is 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)NC(Cc1cccnc1)C(=O)O.
What is the InChIKey of 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is VZYCUUUNVSNNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5/c31-21(30-20(23(33)34)11-17-3-2-8-26-13-17)15-27-22(32)18-4-1-5-19(12-18)29-24(35)28-14-16-6-9-25-10-7-16/h1-10,12-13,20H,11,14-15H2,(H,27,32)(H,30,31)(H,33,34)(H2,28,29,35).
What are the key properties of 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid?
3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 476.49 g/mol, XLogP of 1.34, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 70202825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).