2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H38N6O6 — CID 18237315

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18237315) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18237315
• Molecular Formula: C29H38N6O6
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H38N6O6/c1-17(31)26(37)33-23(8-4-5-13-30)27(38)34-24(14-18-9-11-20(36)12-10-18)28(39)35-25(29(40)41)15-19-16-32-22-7-3-2-6-21(19)22/h2-3,6-7,9-12,16-17,23-25,32,36H,4-5,8,13-15,30-31H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)
• InChIKey: KCGSNGWBHJMBTF-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18237315) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is KCGSNGWBHJMBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-17(31)26(37)33-23(8-4-5-13-30)27(38)34-24(14-18-9-11-20(36)12-10-18)28(39)35-25(29(40)41)15-19-16-32-22-7-3-2-6-21(19)22/h2-3,6-7,9-12,16-17,23-25,32,36H,4-5,8,13-15,30-31H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41).

What are the key properties of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 566.66 g/mol, XLogP of 0.67, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18237315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).