2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C17H29N7O8 — CID 22654593

About 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 22654593) has the molecular formula C17H29N7O8 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 22654593
• Molecular Formula: C17H29N7O8
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H29N7O8/c1-7(17(31)32)22-15(29)9(2-4-11(19)25)24-16(30)10(3-5-12(20)26)23-14(28)8(18)6-13(21)27/h7-10H,2-6,18H2,1H3,(H2,19,25)(H2,20,26)(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
• InChIKey: WXFHMTRSQPRBAE-UHFFFAOYSA-N
• XLogP: -4.72
• TPSA: 279.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 22654593) is 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is WXFHMTRSQPRBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O8/c1-7(17(31)32)22-15(29)9(2-4-11(19)25)24-16(30)10(3-5-12(20)26)23-14(28)8(18)6-13(21)27/h7-10H,2-6,18H2,1H3,(H2,19,25)(H2,20,26)(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32).

What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 459.46 g/mol, XLogP of -4.72, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 22654593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).