2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C20H37N7O7 — CID 18236179

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18236179) has the molecular formula C20H37N7O7 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 18236179
• Molecular Formula: C20H37N7O7
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.28
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H37N7O7/c1-4-10(2)15(27-16(30)11(3)21)18(32)25-12(6-5-9-24-20(22)23)17(31)26-13(19(33)34)7-8-14(28)29/h10-13,15H,4-9,21H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: LXDYXTOSHPCEMV-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18236179) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is LXDYXTOSHPCEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O7/c1-4-10(2)15(27-16(30)11(3)21)18(32)25-12(6-5-9-24-20(22)23)17(31)26-13(19(33)34)7-8-14(28)29/h10-13,15H,4-9,21H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24).

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

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 487.56 g/mol, XLogP of -2.16, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18236179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).