4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C19H33N7O8 — CID 18246188

About 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 18246188) has the molecular formula C19H33N7O8 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18246188
• Molecular Formula: C19H33N7O8
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.24
• IUPAC Name: 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C19H33N7O8/c20-10(3-1-7-23-19(21)22)17(32)26-8-2-4-13(26)16(31)24-11(5-6-14(28)29)15(30)25-12(9-27)18(33)34/h10-13,27H,1-9,20H2,(H,24,31)(H,25,30)(H,28,29)(H,33,34)(H4,21,22,23)
• InChIKey: XGXHTOUZLRWOKT-UHFFFAOYSA-N
• XLogP: -3.73
• TPSA: 263.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	8
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 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 18246188) is 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The InChIKey is XGXHTOUZLRWOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O8/c20-10(3-1-7-23-19(21)22)17(32)26-8-2-4-13(26)16(31)24-11(5-6-14(28)29)15(30)25-12(9-27)18(33)34/h10-13,27H,1-9,20H2,(H,24,31)(H,25,30)(H,28,29)(H,33,34)(H4,21,22,23).

What are the key properties of 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 487.51 g/mol, XLogP of -3.73, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18246188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).