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

C18H35N7O5 — CID 18232611

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

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18232611) has the molecular formula C18H35N7O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18232611
• Molecular Formula: C18H35N7O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.27
• IUPAC Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)N)C(=O)O
• InChI: InChI=1S/C18H35N7O5/c1-5-9(2)13(17(29)30)25-16(28)12(7-6-8-22-18(20)21)24-15(27)11(4)23-14(26)10(3)19/h9-13H,5-8,19H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)(H4,20,21,22)
• InChIKey: XBIKQFYQQVVXAD-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	-2.01
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-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (CID 18232611) is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is XBIKQFYQQVVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O5/c1-5-9(2)13(17(29)30)25-16(28)12(7-6-8-22-18(20)21)24-15(27)11(4)23-14(26)10(3)19/h9-13H,5-8,19H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)(H4,20,21,22).

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

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of -2.01, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).