6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C18H32N6O7 — CID 22657972

About 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 22657972) has the molecular formula C18H32N6O7 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 22657972
• Molecular Formula: C18H32N6O7
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.23
• IUPAC Name: 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H32N6O7/c19-6-2-1-4-11(18(30)31)22-15(27)12(9-25)23-16(28)13-5-3-7-24(13)17(29)10(20)8-14(21)26/h10-13,25H,1-9,19-20H2,(H2,21,26)(H,22,27)(H,23,28)(H,30,31)
• InChIKey: QPICJOGBSBLTDL-UHFFFAOYSA-N
• XLogP: -3.64
• TPSA: 231.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 22657972) is 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is QPICJOGBSBLTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O7/c19-6-2-1-4-11(18(30)31)22-15(27)12(9-25)23-16(28)13-5-3-7-24(13)17(29)10(20)8-14(21)26/h10-13,25H,1-9,19-20H2,(H2,21,26)(H,22,27)(H,23,28)(H,30,31).

What are the key properties of 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 444.49 g/mol, XLogP of -3.64, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22657972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).