2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C29H34N6O6 — CID 18745453

About 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18745453) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18745453
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C29H34N6O6/c1-15(33-28(39)25(30)16(2)36)26(37)34-23(11-17-13-31-21-9-5-3-7-19(17)21)27(38)35-24(29(40)41)12-18-14-32-22-10-6-4-8-20(18)22/h3-10,13-16,23-25,31-32,36H,11-12,30H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41)
• InChIKey: YIZFRIPQJHSXAP-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 202.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18745453) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is YIZFRIPQJHSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-15(33-28(39)25(30)16(2)36)26(37)34-23(11-17-13-31-21-9-5-3-7-19(17)21)27(38)35-24(29(40)41)12-18-14-32-22-10-6-4-8-20(18)22/h3-10,13-16,23-25,31-32,36H,11-12,30H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41).

What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 562.63 g/mol, XLogP of 0.70, 12 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18745453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).