3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid

C25H27N5O4 — CID 10276408

IUPAC3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C25H27N5O4/c31-23(5-3-13-28-22-4-1-2-12-27-22)29-17-24(32)30-21(16-25(33)34)20-8-6-18(7-9-20)19-10-14-26-15-11-19/h1-2,4,6-12,14-15,21H,3,5,13,16-17H2,(H,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyNOMJVGRTDFTZMV-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.78
Rot. Bonds12

About 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid

3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid (PubChem CID 10276408) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
PubChem CID10276408
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C25H27N5O4/c31-23(5-3-13-28-22-4-1-2-12-27-22)29-17-24(32)30-21(16-25(33)34)20-8-6-18(7-9-20)19-10-14-26-15-11-19/h1-2,4,6-12,14-15,21H,3,5,13,16-17H2,(H,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyNOMJVGRTDFTZMV-UHFFFAOYSA-N
XLogP2.78
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.78
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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Related Compounds

CID 70011853
CID 70011853
CID 70012267
CID 70012267
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69028576
CID 70012491
CID 70012491
3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10185588
3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10119305
sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 173243035
sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858
3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69026995
3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69030241
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid (CID 10276408) is 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The InChIKey is NOMJVGRTDFTZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c31-23(5-3-13-28-22-4-1-2-12-27-22)29-17-24(32)30-21(16-25(33)34)20-8-6-18(7-9-20)19-10-14-26-15-11-19/h1-2,4,6-12,14-15,21H,3,5,13,16-17H2,(H,27,28)(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid has a molecular weight of 461.52 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 10276408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).