3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid

C22H28N4O5 — CID 11133736

IUPAC3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)
InChIKeyQXUZEPOJJWMXPE-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.99
Rot. Bonds13

About 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid

3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 11133736) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid
PubChem CID11133736
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid
SMILESCc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29)
InChIKeyQXUZEPOJJWMXPE-UHFFFAOYSA-N
XLogP3.99
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid (CID 11133736) is 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid is Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is QXUZEPOJJWMXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-16-10-12-24-20(13-16)23-11-5-3-2-4-9-21(27)25-19(15-22(28)29)17-7-6-8-18(14-17)26(30)31/h6-8,10,12-14,19H,2-5,9,11,15H2,1H3,(H,23,24)(H,25,27)(H,28,29).
What are the key properties of 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid?
3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methyl-2-pyridinyl)amino]heptanoylamino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 11133736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).