sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

C20H24N5NaO6 — CID 173243035

IUPACsodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1.[H-].[Na+]
InChIInChI=1S/C20H23N5O6.Na.H/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31;;/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29);;/q;+1;-1
InChIKeySWBFYXCITULROL-UHFFFAOYSA-N
MW453.43 g/mol
LogP-1.25
Rot. Bonds12

About sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (PubChem CID 173243035) has the molecular formula C20H24N5NaO6 and a molecular weight of 453.43 g/mol. Its IUPAC name is sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Namesodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
PubChem CID173243035
Molecular FormulaC20H24N5NaO6
Molecular Weight453.43 g/mol
Exact Mass453.16
IUPAC Namesodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1.[H-].[Na+]
InChIInChI=1S/C20H23N5O6.Na.H/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31;;/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29);;/q;+1;-1
InChIKeySWBFYXCITULROL-UHFFFAOYSA-N
XLogP-1.25
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[6-[(4-methyl-2-pyridinyl)amino]hexanoylamino]acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 18518068
3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70013074
sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 70010574
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
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 173243725
methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 18518130
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
CID 70010998
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]propanoate
CID 70011858

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (CID 173243035) is sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
The InChIKey is SWBFYXCITULROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6.Na.H/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31;;/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29);;/q;+1;-1.
What are the key properties of sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?
sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 453.43 g/mol, XLogP of -1.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 173243035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).