2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C26H40N8O5 — CID 22702791

About 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22702791) has the molecular formula C26H40N8O5 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22702791
• Molecular Formula: C26H40N8O5
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.31
• IUPAC Name: 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H40N8O5/c1-14(2)11-18(27)23(36)32-15(3)22(35)34-21(12-16-13-31-19-8-5-4-7-17(16)19)24(37)33-20(25(38)39)9-6-10-30-26(28)29/h4-5,7-8,13-15,18,20-21,31H,6,9-12,27H2,1-3H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)(H4,28,29,30)
• InChIKey: OJCAIZKBIDNZRZ-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-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22702791) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is OJCAIZKBIDNZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O5/c1-14(2)11-18(27)23(36)32-15(3)22(35)34-21(12-16-13-31-19-8-5-4-7-17(16)19)24(37)33-20(25(38)39)9-6-10-30-26(28)29/h4-5,7-8,13-15,18,20-21,31H,6,9-12,27H2,1-3H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)(H4,28,29,30).

What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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-4-methylpentanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22702791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).