5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C14H24N6O8 — CID 22658207

About 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 22658207) has the molecular formula C14H24N6O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 22658207
• Molecular Formula: C14H24N6O8
• Molecular Weight: 404.38 g/mol
• Exact Mass: 404.17
• IUPAC Name: 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)CNC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C14H24N6O8/c15-6(3-10(17)23)12(25)20-8(5-21)13(26)18-4-11(24)19-7(14(27)28)1-2-9(16)22/h6-8,21H,1-5,15H2,(H2,16,22)(H2,17,23)(H,18,26)(H,19,24)(H,20,25)(H,27,28)
• InChIKey: LWSFVTLYBLMDED-UHFFFAOYSA-N
• XLogP: -5.38
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 22658207) is 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)CNC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is LWSFVTLYBLMDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O8/c15-6(3-10(17)23)12(25)20-8(5-21)13(26)18-4-11(24)19-7(14(27)28)1-2-9(16)22/h6-8,21H,1-5,15H2,(H2,16,22)(H2,17,23)(H,18,26)(H,19,24)(H,20,25)(H,27,28).

What are the key properties of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 404.38 g/mol, XLogP of -5.38, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22658207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).