1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C22H41N7O5 — CID 18501396

About 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18501396) has the molecular formula C22H41N7O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18501396
• Molecular Formula: C22H41N7O5
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.32
• IUPAC Name: 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C
• InChI: InChI=1S/C22H41N7O5/c1-5-13(4)16(23)19(31)27-14(8-6-10-26-22(24)25)18(30)28-17(12(2)3)20(32)29-11-7-9-15(29)21(33)34/h12-17H,5-11,23H2,1-4H3,(H,27,31)(H,28,30)(H,33,34)(H4,24,25,26)
• InChIKey: ATKQOZXOVBBIBI-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	6
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 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18501396) is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ATKQOZXOVBBIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O5/c1-5-13(4)16(23)19(31)27-14(8-6-10-26-22(24)25)18(30)28-17(12(2)3)20(32)29-11-7-9-15(29)21(33)34/h12-17H,5-11,23H2,1-4H3,(H,27,31)(H,28,30)(H,33,34)(H4,24,25,26).

What are the key properties of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of -0.89, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18501396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).