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

C26H40N8O5 — CID 22650899

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

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 22650899) has the molecular formula C26H40N8O5 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
• PubChem CID: 22650899
• Molecular Formula: C26H40N8O5
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.31
• IUPAC Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H40N8O5/c1-4-14(2)21(25(38)39)34-22(35)15(3)32-24(37)20(12-16-13-31-19-10-6-5-8-17(16)19)33-23(36)18(27)9-7-11-30-26(28)29/h5-6,8,10,13-15,18,20-21,31H,4,7,9,11-12,27H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,28,29,30)
• InChIKey: KVPJIOMFKZMSCS-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 230.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	-0.30
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 22650899) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid.

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

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

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

The InChIKey is KVPJIOMFKZMSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O5/c1-4-14(2)21(25(38)39)34-22(35)15(3)32-24(37)20(12-16-13-31-19-10-6-5-8-17(16)19)33-23(36)18(27)9-7-11-30-26(28)29/h5-6,8,10,13-15,18,20-21,31H,4,7,9,11-12,27H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,28,29,30).

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

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 544.66 g/mol, XLogP of -0.30, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 22650899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).