sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate

C21H24N5NaO6 — CID 70010998

About sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate

sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 70010998) has the molecular formula C21H24N5NaO6 and a molecular weight of 465.44 g/mol. Its IUPAC name is sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
• PubChem CID: 70010998
• Molecular Formula: C21H24N5NaO6
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.16
• IUPAC Name: sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)[O-])c2ccc([N+](=O)[O-])cc2)c1.[Na+]
• InChI: InChI=1S/C21H25N5O6.Na/c1-14-8-10-23-18(11-14)22-9-2-3-19(27)24-13-20(28)25-17(12-21(29)30)15-4-6-16(7-5-15)26(31)32;/h4-8,10-11,17H,2-3,9,12-13H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30);/q;+1/p-1
• InChIKey: CRNVQEOJZNSJBY-UHFFFAOYSA-M
• XLogP: -2.39
• TPSA: 166.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate?

The IUPAC name of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate (CID 70010998) is sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate.

What is the SMILES notation for sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate?

The canonical SMILES for sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)[O-])c2ccc([N+](=O)[O-])cc2)c1.[Na+].

What is the InChIKey of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate?

The InChIKey is CRNVQEOJZNSJBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O6.Na/c1-14-8-10-23-18(11-14)22-9-2-3-19(27)24-13-20(28)25-17(12-21(29)30)15-4-6-16(7-5-15)26(31)32;/h4-8,10-11,17H,2-3,9,12-13H2,1H3,(H,22,23)(H,24,27)(H,25,28)(H,29,30);/q;+1/p-1.

What are the key properties of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate?

sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 465.44 g/mol, XLogP of -2.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 70010998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).