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

C23H30N6O6 — CID 18239382

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

1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18239382) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18239382
• Molecular Formula: C23H30N6O6
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.22
• IUPAC Name: 1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H30N6O6/c1-12(24)20(31)27-16(9-13-11-26-15-6-3-2-5-14(13)15)21(32)28-17(10-19(25)30)22(33)29-8-4-7-18(29)23(34)35/h2-3,5-6,11-12,16-18,26H,4,7-10,24H2,1H3,(H2,25,30)(H,27,31)(H,28,32)(H,34,35)
• InChIKey: VDHSQFUDKNSMEJ-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 200.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 18239382) is 1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is VDHSQFUDKNSMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-12(24)20(31)27-16(9-13-11-26-15-6-3-2-5-14(13)15)21(32)28-17(10-19(25)30)22(33)29-8-4-7-18(29)23(34)35/h2-3,5-6,11-12,16-18,26H,4,7-10,24H2,1H3,(H2,25,30)(H,27,31)(H,28,32)(H,34,35).

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

1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of -1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18239382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).