2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

C21H41N7O5 — CID 18500634

About 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18500634) has the molecular formula C21H41N7O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18500634
• Molecular Formula: C21H41N7O5
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.32
• IUPAC Name: 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C21H41N7O5/c1-6-12(4)16(22)19(31)26-13(5)17(29)27-14(8-7-9-25-21(23)24)18(30)28-15(20(32)33)10-11(2)3/h11-16H,6-10,22H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,23,24,25)
• InChIKey: PVSRGHPHARZJJC-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	7
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-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 18500634) is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is PVSRGHPHARZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O5/c1-6-12(4)16(22)19(31)26-13(5)17(29)27-14(8-7-9-25-21(23)24)18(30)28-15(20(32)33)10-11(2)3/h11-16H,6-10,22H2,1-5H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,23,24,25).

What are the key properties of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 471.60 g/mol, XLogP of -0.98, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18500634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).