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

C24H31N7O7 — CID 19942900

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

1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19942900) has the molecular formula C24H31N7O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19942900
• Molecular Formula: C24H31N7O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C24H31N7O7/c25-14(8-12-11-28-15-5-2-1-4-13(12)15)21(34)29-16(9-19(26)32)22(35)30-17(10-20(27)33)23(36)31-7-3-6-18(31)24(37)38/h1-2,4-5,11,14,16-18,28H,3,6-10,25H2,(H2,26,32)(H2,27,33)(H,29,34)(H,30,35)(H,37,38)
• InChIKey: IJFXJXVCUCEMPG-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 243.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 19942900) is 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is IJFXJXVCUCEMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O7/c25-14(8-12-11-28-15-5-2-1-4-13(12)15)21(34)29-16(9-19(26)32)22(35)30-17(10-20(27)33)23(36)31-7-3-6-18(31)24(37)38/h1-2,4-5,11,14,16-18,28H,3,6-10,25H2,(H2,26,32)(H2,27,33)(H,29,34)(H,30,35)(H,37,38).

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

1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of -2.17, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).