6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid

C18H33N5O6 — CID 18750698

About 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid (PubChem CID 18750698) has the molecular formula C18H33N5O6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18750698
• Molecular Formula: C18H33N5O6
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.24
• IUPAC Name: 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H33N5O6/c1-10(15(25)22-12(18(28)29)6-3-4-8-19)21-16(26)13-7-5-9-23(13)17(27)14(20)11(2)24/h10-14,24H,3-9,19-20H2,1-2H3,(H,21,26)(H,22,25)(H,28,29)
• InChIKey: XMPMJBJZWFDHQI-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	-2.11
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 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid (CID 18750698) is 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid.

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

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

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

The InChIKey is XMPMJBJZWFDHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6/c1-10(15(25)22-12(18(28)29)6-3-4-8-19)21-16(26)13-7-5-9-23(13)17(27)14(20)11(2)24/h10-14,24H,3-9,19-20H2,1-2H3,(H,21,26)(H,22,25)(H,28,29).

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

6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid has a molecular weight of 415.49 g/mol, XLogP of -2.11, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18750698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).