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

C24H34N6O7 — CID 18486968

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

4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18486968) has the molecular formula C24H34N6O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18486968
• Molecular Formula: C24H34N6O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H34N6O7/c25-10-4-3-7-17(29-23(35)18(8-9-21(32)33)28-20(31)12-26)22(34)30-19(24(36)37)11-14-13-27-16-6-2-1-5-15(14)16/h1-2,5-6,13,17-19,27H,3-4,7-12,25-26H2,(H,28,31)(H,29,35)(H,30,34)(H,32,33)(H,36,37)
• InChIKey: ICPNINLFGAZBAQ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-0.80
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-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 18486968) is 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is ICPNINLFGAZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O7/c25-10-4-3-7-17(29-23(35)18(8-9-21(32)33)28-20(31)12-26)22(34)30-19(24(36)37)11-14-13-27-16-6-2-1-5-15(14)16/h1-2,5-6,13,17-19,27H,3-4,7-12,25-26H2,(H,28,31)(H,29,35)(H,30,34)(H,32,33)(H,36,37).

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

4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 518.57 g/mol, XLogP of -0.80, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18486968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).