2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C21H39N5O6 — CID 18749776

About 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 18749776) has the molecular formula C21H39N5O6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 18749776
• Molecular Formula: C21H39N5O6
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.29
• IUPAC Name: 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C21H39N5O6/c1-4-12(2)17(21(31)32)25-18(28)15-9-7-11-26(15)20(30)14(8-5-6-10-22)24-19(29)16(23)13(3)27/h12-17,27H,4-11,22-23H2,1-3H3,(H,24,29)(H,25,28)(H,31,32)
• InChIKey: SIPATOFBFKBSIW-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 18749776) is 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The InChIKey is SIPATOFBFKBSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6/c1-4-12(2)17(21(31)32)25-18(28)15-9-7-11-26(15)20(30)14(8-5-6-10-22)24-19(29)16(23)13(3)27/h12-17,27H,4-11,22-23H2,1-3H3,(H,24,29)(H,25,28)(H,31,32).

What are the key properties of 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 457.57 g/mol, XLogP of -1.09, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18749776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).