4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

C25H36N6O7 — CID 18237057

About 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18237057) has the molecular formula C25H36N6O7 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18237057
• Molecular Formula: C25H36N6O7
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26
• IUPAC Name: 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H36N6O7/c1-14(27)22(34)29-18(8-4-5-11-26)23(35)30-19(9-10-21(32)33)24(36)31-20(25(37)38)12-15-13-28-17-7-3-2-6-16(15)17/h2-3,6-7,13-14,18-20,28H,4-5,8-12,26-27H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)(H,37,38)
• InChIKey: LLERKUVVHJNCKU-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	-0.41
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-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 18237057) is 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is LLERKUVVHJNCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O7/c1-14(27)22(34)29-18(8-4-5-11-26)23(35)30-19(9-10-21(32)33)24(36)31-20(25(37)38)12-15-13-28-17-7-3-2-6-16(15)17/h2-3,6-7,13-14,18-20,28H,4-5,8-12,26-27H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)(H,37,38).

What are the key properties of 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid?

4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 532.60 g/mol, XLogP of -0.41, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18237057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).