2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C19H31N7O7S — CID 18305554

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18305554) has the molecular formula C19H31N7O7S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 18305554
• Molecular Formula: C19H31N7O7S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H31N7O7S/c20-4-2-1-3-11(21)16(29)24-12(5-10-7-22-9-23-10)17(30)26-14(8-34)18(31)25-13(19(32)33)6-15(27)28/h7,9,11-14,34H,1-6,8,20-21H2,(H,22,23)(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: RLKHJAODWWSQEX-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 242.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	-2.65
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18305554) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is RLKHJAODWWSQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O7S/c20-4-2-1-3-11(21)16(29)24-12(5-10-7-22-9-23-10)17(30)26-14(8-34)18(31)25-13(19(32)33)6-15(27)28/h7,9,11-14,34H,1-6,8,20-21H2,(H,22,23)(H,24,29)(H,25,31)(H,26,30)(H,27,28)(H,32,33).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 501.57 g/mol, XLogP of -2.65, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18305554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).