2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C19H35N7O7 — CID 19940737

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19940737) has the molecular formula C19H35N7O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 19940737
• Molecular Formula: C19H35N7O7
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.26
• IUPAC Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O
• InChI: InChI=1S/C19H35N7O7/c1-9(27)13(20)16(30)25-14(10(2)28)17(31)26-8-4-6-12(26)15(29)24-11(18(32)33)5-3-7-23-19(21)22/h9-14,27-28H,3-8,20H2,1-2H3,(H,24,29)(H,25,30)(H,32,33)(H4,21,22,23)
• InChIKey: JWYPUYKERAZAAB-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 246.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-3.83
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 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19940737) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)C(N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is JWYPUYKERAZAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7/c1-9(27)13(20)16(30)25-14(10(2)28)17(31)26-8-4-6-12(26)15(29)24-11(18(32)33)5-3-7-23-19(21)22/h9-14,27-28H,3-8,20H2,1-2H3,(H,24,29)(H,25,30)(H,32,33)(H4,21,22,23).

What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 473.53 g/mol, XLogP of -3.83, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19940737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).