2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C23H34N8O5 — CID 18239329

About 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18239329) has the molecular formula C23H34N8O5 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18239329
• Molecular Formula: C23H34N8O5
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.27
• IUPAC Name: 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H34N8O5/c1-12(24)19(32)31-18(10-14-11-28-16-7-4-3-6-15(14)16)21(34)29-13(2)20(33)30-17(22(35)36)8-5-9-27-23(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10,24H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)(H,35,36)(H4,25,26,27)
• InChIKey: TUCWKECJRXZVAP-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 230.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 18239329) is 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is TUCWKECJRXZVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O5/c1-12(24)19(32)31-18(10-14-11-28-16-7-4-3-6-15(14)16)21(34)29-13(2)20(33)30-17(22(35)36)8-5-9-27-23(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10,24H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)(H,35,36)(H4,25,26,27).

What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 502.58 g/mol, XLogP of -1.33, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18239329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).