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

C22H28N5NaO6 — CID 173243725

IUPACsodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(C)c([N+](=O)[O-])c2)c1.[H-].[Na+]
InChIInChI=1S/C22H27N5O6.Na.H/c1-14-7-9-24-19(10-14)23-8-3-4-20(28)25-13-21(29)26-17(12-22(30)31)16-6-5-15(2)18(11-16)27(32)33;;/h5-7,9-11,17H,3-4,8,12-13H2,1-2H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31);;/q;+1;-1
InChIKeyGKBZLSULTUNIOQ-UHFFFAOYSA-N
MW481.49 g/mol
LogP-0.64
Rot. Bonds12

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

sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 173243725) has the molecular formula C22H28N5NaO6 and a molecular weight of 481.49 g/mol. Its IUPAC name is sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Namesodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
PubChem CID173243725
Molecular FormulaC22H28N5NaO6
Molecular Weight481.49 g/mol
Exact Mass481.19
IUPAC Namesodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(C)c([N+](=O)[O-])c2)c1.[H-].[Na+]
InChIInChI=1S/C22H27N5O6.Na.H/c1-14-7-9-24-19(10-14)23-8-3-4-20(28)25-13-21(29)26-17(12-22(30)31)16-6-5-15(2)18(11-16)27(32)33;;/h5-7,9-11,17H,3-4,8,12-13H2,1-2H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31);;/q;+1;-1
InChIKeyGKBZLSULTUNIOQ-UHFFFAOYSA-N
XLogP-0.64
TPSA163.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 5-0.64
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-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
CID 70010998
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
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
CID 70012491
CID 70012491
sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 70012355
sodium;hydride;3-(3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
CID 173243035
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (CID 173243725) is sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(C)c([N+](=O)[O-])c2)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The InChIKey is GKBZLSULTUNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6.Na.H/c1-14-7-9-24-19(10-14)23-8-3-4-20(28)25-13-21(29)26-17(12-22(30)31)16-6-5-15(2)18(11-16)27(32)33;;/h5-7,9-11,17H,3-4,8,12-13H2,1-2H3,(H,23,24)(H,25,28)(H,26,29)(H,30,31);;/q;+1;-1.
What are the key properties of sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 481.49 g/mol, XLogP of -0.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-(4-methyl-3-nitrophenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 173243725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).