5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C20H33N7O7S — CID 18305575

About 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18305575) has the molecular formula C20H33N7O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18305575
• Molecular Formula: C20H33N7O7S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.22
• IUPAC Name: 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H33N7O7S/c21-6-2-1-3-12(22)17(30)26-14(7-11-8-23-10-24-11)19(32)25-13(4-5-16(28)29)18(31)27-15(9-35)20(33)34/h8,10,12-15,35H,1-7,9,21-22H2,(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)
• InChIKey: GNVJYVJSWLFQSG-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 242.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18305575) is 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GNVJYVJSWLFQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O7S/c21-6-2-1-3-12(22)17(30)26-14(7-11-8-23-10-24-11)19(32)25-13(4-5-16(28)29)18(31)27-15(9-35)20(33)34/h8,10,12-15,35H,1-7,9,21-22H2,(H,23,24)(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34).

What are the key properties of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 515.59 g/mol, XLogP of -2.26, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18305575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).