5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C17H31N5O7S — CID 18304375

About 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304375) has the molecular formula C17H31N5O7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304375
• Molecular Formula: C17H31N5O7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.19
• IUPAC Name: 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C17H31N5O7S/c1-9(17(28)29)20-16(27)12(8-30)22-15(26)11(5-6-13(23)24)21-14(25)10(19)4-2-3-7-18/h9-12,30H,2-8,18-19H2,1H3,(H,20,27)(H,21,25)(H,22,26)(H,23,24)(H,28,29)
• InChIKey: QNUDNGMYMHAGQX-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-2.20
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-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304375) is 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is CC(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is QNUDNGMYMHAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7S/c1-9(17(28)29)20-16(27)12(8-30)22-15(26)11(5-6-13(23)24)21-14(25)10(19)4-2-3-7-18/h9-12,30H,2-8,18-19H2,1H3,(H,20,27)(H,21,25)(H,22,26)(H,23,24)(H,28,29).

What are the key properties of 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 449.53 g/mol, XLogP of -2.20, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(1-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).