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

C28H38N8O7 — CID 19944272

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

5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 19944272) has the molecular formula C28H38N8O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19944272
• Molecular Formula: C28H38N8O7
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.29
• IUPAC Name: 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C28H38N8O7/c29-10-4-3-7-21(26(40)36-23(28(42)43)12-17-14-31-15-33-17)35-27(41)22(8-9-24(37)38)34-25(39)19(30)11-16-13-32-20-6-2-1-5-18(16)20/h1-2,5-6,13-15,19,21-23,32H,3-4,7-12,29-30H2,(H,31,33)(H,34,39)(H,35,41)(H,36,40)(H,37,38)(H,42,43)
• InChIKey: MTJXOQSPHNUBHF-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 258.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	-0.46
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 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 19944272) is 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is MTJXOQSPHNUBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O7/c29-10-4-3-7-21(26(40)36-23(28(42)43)12-17-14-31-15-33-17)35-27(41)22(8-9-24(37)38)34-25(39)19(30)11-16-13-32-20-6-2-1-5-18(16)20/h1-2,5-6,13-15,19,21-23,32H,3-4,7-12,29-30H2,(H,31,33)(H,34,39)(H,35,41)(H,36,40)(H,37,38)(H,42,43).

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

5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 598.66 g/mol, XLogP of -0.46, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19944272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).