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

C25H36N6O7S — CID 18304243

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18304243) has the molecular formula C25H36N6O7S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 18304243
• Molecular Formula: C25H36N6O7S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H36N6O7S/c26-10-4-3-6-16(27)22(34)31-20(13-39)24(36)30-19(11-14-12-28-17-7-2-1-5-15(14)17)23(35)29-18(25(37)38)8-9-21(32)33/h1-2,5,7,12,16,18-20,28,39H,3-4,6,8-11,13,26-27H2,(H,29,35)(H,30,36)(H,31,34)(H,32,33)(H,37,38)
• InChIKey: MANRVWFAJDKXDI-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 229.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	-0.50
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-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 18304243) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is MANRVWFAJDKXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O7S/c26-10-4-3-6-16(27)22(34)31-20(13-39)24(36)30-19(11-14-12-28-17-7-2-1-5-15(14)17)23(35)29-18(25(37)38)8-9-21(32)33/h1-2,5,7,12,16,18-20,28,39H,3-4,6,8-11,13,26-27H2,(H,29,35)(H,30,36)(H,31,34)(H,32,33)(H,37,38).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 564.67 g/mol, XLogP of -0.50, 17 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-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18304243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).