2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid

C18H31N7O9 — CID 18241714

About 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 18241714) has the molecular formula C18H31N7O9 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 18241714
• Molecular Formula: C18H31N7O9
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N7O9/c1-8(14(30)24-10(17(33)34)4-5-12(26)27)23-16(32)11(7-13(28)29)25-15(31)9(19)3-2-6-22-18(20)21/h8-11H,2-7,19H2,1H3,(H,23,32)(H,24,30)(H,25,31)(H,26,27)(H,28,29)(H,33,34)(H4,20,21,22)
• InChIKey: FWBZJFVSTPJRBX-UHFFFAOYSA-N
• XLogP: -3.73
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-carboxypropanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid (CID 18241714) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid.

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

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

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

The InChIKey is FWBZJFVSTPJRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O9/c1-8(14(30)24-10(17(33)34)4-5-12(26)27)23-16(32)11(7-13(28)29)25-15(31)9(19)3-2-6-22-18(20)21/h8-11H,2-7,19H2,1H3,(H,23,32)(H,24,30)(H,25,31)(H,26,27)(H,28,29)(H,33,34)(H4,20,21,22).

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

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 489.49 g/mol, XLogP of -3.73, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18241714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).