5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C18H30N6O10 — CID 22654399

About 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 22654399) has the molecular formula C18H30N6O10 and a molecular weight of 490.47 g/mol. Its IUPAC name is 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22654399
• Molecular Formula: C18H30N6O10
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.20
• IUPAC Name: 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H30N6O10/c1-7(25)14(17(32)23-10(18(33)34)2-4-11(20)26)24-16(31)9(3-5-13(28)29)22-15(30)8(19)6-12(21)27/h7-10,14,25H,2-6,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,30)(H,23,32)(H,24,31)(H,28,29)(H,33,34)
• InChIKey: CVEWMNPPJGVVFP-UHFFFAOYSA-N
• XLogP: -4.76
• TPSA: 294.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 22654399) is 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is CVEWMNPPJGVVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O10/c1-7(25)14(17(32)23-10(18(33)34)2-4-11(20)26)24-16(31)9(3-5-13(28)29)22-15(30)8(19)6-12(21)27/h7-10,14,25H,2-6,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,30)(H,23,32)(H,24,31)(H,28,29)(H,33,34).

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

5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 490.47 g/mol, XLogP of -4.76, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22654399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).