sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate

C19H29N6NaO9 — CID 171550241

About sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate

sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 171550241) has the molecular formula C19H29N6NaO9 and a molecular weight of 508.46 g/mol. Its IUPAC name is sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

• Compound Name: sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate
• PubChem CID: 171550241
• Molecular Formula: C19H29N6NaO9
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.19
• IUPAC Name: sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate
• SMILES: [H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(NC(=O)CN)C(=O)O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C19H30N6O9.Na/c20-7-10(26)1-3-12(17(30)25-14(19(33)34)4-2-11(27)8-21)23-15(28)6-5-13(18(31)32)24-16(29)9-22;/h8,12-14,21H,1-7,9,20,22H2,(H,23,28)(H,24,29)(H,25,30)(H,31,32)(H,33,34);/q;+1/p-1/b21-8+
• InChIKey: XMLMWGQAECTLAU-LQGGPMKRSA-M
• XLogP: -7.67
• TPSA: 274.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	-7.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?

The IUPAC name of sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate (CID 171550241) is sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate.

What is the SMILES notation for sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?

The canonical SMILES for sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(NC(=O)CN)C(=O)O)C(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?

The InChIKey is XMLMWGQAECTLAU-LQGGPMKRSA-M. The full InChI is InChI=1S/C19H30N6O9.Na/c20-7-10(26)1-3-12(17(30)25-14(19(33)34)4-2-11(27)8-21)23-15(28)6-5-13(18(31)32)24-16(29)9-22;/h8,12-14,21H,1-7,9,20,22H2,(H,23,28)(H,24,29)(H,25,30)(H,31,32)(H,33,34);/q;+1/p-1/b21-8+;.

What are the key properties of sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?

sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 508.46 g/mol, XLogP of -7.67, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 171550241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).