4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C23H32N6O7 — CID 18303658

About 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303658) has the molecular formula C23H32N6O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• PubChem CID: 18303658
• Molecular Formula: C23H32N6O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C23H32N6O7/c24-8-4-3-6-15(25)21(33)29-17(10-20(31)32)22(34)27-12-19(30)28-18(23(35)36)9-13-11-26-16-7-2-1-5-14(13)16/h1-2,5,7,11,15,17-18,26H,3-4,6,8-10,12,24-25H2,(H,27,34)(H,28,30)(H,29,33)(H,31,32)(H,35,36)
• InChIKey: DPRSVHIGJCJRAE-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	-1.19
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 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303658) is 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The InChIKey is DPRSVHIGJCJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O7/c24-8-4-3-6-15(25)21(33)29-17(10-20(31)32)22(34)27-12-19(30)28-18(23(35)36)9-13-11-26-16-7-2-1-5-14(13)16/h1-2,5,7,11,15,17-18,26H,3-4,6,8-10,12,24-25H2,(H,27,34)(H,28,30)(H,29,33)(H,31,32)(H,35,36).

What are the key properties of 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 504.54 g/mol, XLogP of -1.19, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).