5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

C20H37N5O7S — CID 18306371

About 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18306371) has the molecular formula C20H37N5O7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18306371
• Molecular Formula: C20H37N5O7S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.24
• IUPAC Name: 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H37N5O7S/c1-11(2)9-14(24-17(28)12(22)5-3-4-8-21)19(30)23-13(6-7-16(26)27)18(29)25-15(10-33)20(31)32/h11-15,33H,3-10,21-22H2,1-2H3,(H,23,30)(H,24,28)(H,25,29)(H,26,27)(H,31,32)
• InChIKey: DQXZKFFEWGKZDL-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18306371) is 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)CCCCN)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)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DQXZKFFEWGKZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7S/c1-11(2)9-14(24-17(28)12(22)5-3-4-8-21)19(30)23-13(6-7-16(26)27)18(29)25-15(10-33)20(31)32/h11-15,33H,3-10,21-22H2,1-2H3,(H,23,30)(H,24,28)(H,25,29)(H,26,27)(H,31,32).

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

5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 491.61 g/mol, XLogP of -1.18, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18306371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).