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

C26H36N8O5S — CID 18305568

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18305568) has the molecular formula C26H36N8O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18305568
• Molecular Formula: C26H36N8O5S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H36N8O5S/c27-8-4-3-6-18(28)23(35)32-20(10-16-12-29-14-31-16)24(36)34-22(13-40)25(37)33-21(26(38)39)9-15-11-30-19-7-2-1-5-17(15)19/h1-2,5,7,11-12,14,18,20-22,30,40H,3-4,6,8-10,13,27-28H2,(H,29,31)(H,32,35)(H,33,37)(H,34,36)(H,38,39)
• InChIKey: JTFQXXJRSGMXPX-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 221.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	9
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 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18305568) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is JTFQXXJRSGMXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O5S/c27-8-4-3-6-18(28)23(35)32-20(10-16-12-29-14-31-16)24(36)34-22(13-40)25(37)33-21(26(38)39)9-15-11-30-19-7-2-1-5-17(15)19/h1-2,5,7,11-12,14,18,20-22,30,40H,3-4,6,8-10,13,27-28H2,(H,29,31)(H,32,35)(H,33,37)(H,34,36)(H,38,39).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 572.69 g/mol, XLogP of -0.40, 16 rotatable bonds, 9 hydrogen bond donors, and 8 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]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18305568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).