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

C26H37N7O8 — CID 18305029

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

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 18305029) has the molecular formula C26H37N7O8 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 18305029
• Molecular Formula: C26H37N7O8
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.27
• IUPAC Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C26H37N7O8/c27-10-4-3-6-16(28)23(37)31-18(8-9-21(29)34)24(38)32-19(25(39)33-20(26(40)41)12-22(35)36)11-14-13-30-17-7-2-1-5-15(14)17/h1-2,5,7,13,16,18-20,30H,3-4,6,8-12,27-28H2,(H2,29,34)(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,40,41)
• InChIKey: UQDNKOISIPGLEQ-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 272.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 18305029) is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.

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

The InChIKey is UQDNKOISIPGLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O8/c27-10-4-3-6-16(28)23(37)31-18(8-9-21(29)34)24(38)32-19(25(39)33-20(26(40)41)12-22(35)36)11-14-13-30-17-7-2-1-5-15(14)17/h1-2,5,7,13,16,18-20,30H,3-4,6,8-12,27-28H2,(H2,29,34)(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,40,41).

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

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 575.62 g/mol, XLogP of -1.55, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18305029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).