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

C24H34N6O8 — CID 18303816

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

4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303816) has the molecular formula C24H34N6O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• PubChem CID: 18303816
• Molecular Formula: C24H34N6O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.24
• IUPAC Name: 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H34N6O8/c25-8-4-3-6-15(26)21(34)28-17(10-20(32)33)22(35)30-19(12-31)23(36)29-18(24(37)38)9-13-11-27-16-7-2-1-5-14(13)16/h1-2,5,7,11,15,17-19,27,31H,3-4,6,8-10,12,25-26H2,(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38)
• InChIKey: CBLDIEZNTUPRLZ-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 249.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303816) is 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

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

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

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

The InChIKey is CBLDIEZNTUPRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O8/c25-8-4-3-6-15(26)21(34)28-17(10-20(32)33)22(35)30-19(12-31)23(36)29-18(24(37)38)9-13-11-27-16-7-2-1-5-14(13)16/h1-2,5,7,11,15,17-19,27,31H,3-4,6,8-10,12,25-26H2,(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38).

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

4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 534.57 g/mol, XLogP of -1.83, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).