methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

C21H24ClN5O6 — CID 18518130

IUPACmethyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN5O6/c1-33-21(30)12-16(14-7-8-15(22)17(11-14)27(31)32)26-20(29)13-25-19(28)6-4-10-24-18-5-2-3-9-23-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,24)(H,25,28)(H,26,29)
InChIKeyNAKBEDAIUPNVSI-UHFFFAOYSA-N
MW477.91 g/mol
LogP2.37
Rot. Bonds12

About methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (PubChem CID 18518130) has the molecular formula C21H24ClN5O6 and a molecular weight of 477.91 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
PubChem CID18518130
Molecular FormulaC21H24ClN5O6
Molecular Weight477.91 g/mol
Exact Mass477.14
IUPAC Namemethyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN5O6/c1-33-21(30)12-16(14-7-8-15(22)17(11-14)27(31)32)26-20(29)13-25-19(28)6-4-10-24-18-5-2-3-9-23-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,24)(H,25,28)(H,26,29)
InChIKeyNAKBEDAIUPNVSI-UHFFFAOYSA-N
XLogP2.37
TPSA152.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70013074
methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518073
sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 173243035
sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 70010574
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858
CID 70011853
CID 70011853
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (CID 18518130) is methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The InChIKey is NAKBEDAIUPNVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O6/c1-33-21(30)12-16(14-7-8-15(22)17(11-14)27(31)32)26-20(29)13-25-19(28)6-4-10-24-18-5-2-3-9-23-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,23,24)(H,25,28)(H,26,29).
What are the key properties of methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate has a molecular weight of 477.91 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18518130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).