2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid

C22H28N6O8 — CID 19942991

About 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 19942991) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 19942991
• Molecular Formula: C22H28N6O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H28N6O8/c23-13(7-11-9-25-14-4-2-1-3-12(11)14)20(33)28-16(8-17(24)29)21(34)26-10-18(30)27-15(22(35)36)5-6-19(31)32/h1-4,9,13,15-16,25H,5-8,10,23H2,(H2,24,29)(H,26,34)(H,27,30)(H,28,33)(H,31,32)(H,35,36)
• InChIKey: LXMINQOWXVZUAT-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid (CID 19942991) is 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid is NC(=O)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is LXMINQOWXVZUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O8/c23-13(7-11-9-25-14-4-2-1-3-12(11)14)20(33)28-16(8-17(24)29)21(34)26-10-18(30)27-15(22(35)36)5-6-19(31)32/h1-4,9,13,15-16,25H,5-8,10,23H2,(H2,24,29)(H,26,34)(H,27,30)(H,28,33)(H,31,32)(H,35,36).

What are the key properties of 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?

2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 504.50 g/mol, XLogP of -2.05, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 19942991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).