2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H30N8O8 — CID 18746023

About 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18746023) has the molecular formula C19H30N8O8 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18746023
• Molecular Formula: C19H30N8O8
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H30N8O8/c1-8(28)15(22)18(33)26-11(5-14(21)30)17(32)25-10(2-3-13(20)29)16(31)27-12(19(34)35)4-9-6-23-7-24-9/h6-8,10-12,15,28H,2-5,22H2,1H3,(H2,20,29)(H2,21,30)(H,23,24)(H,25,32)(H,26,33)(H,27,31)(H,34,35)
• InChIKey: CDDNEWDMJMRFCD-UHFFFAOYSA-N
• XLogP: -4.66
• TPSA: 285.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18746023) is 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is CDDNEWDMJMRFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O8/c1-8(28)15(22)18(33)26-11(5-14(21)30)17(32)25-10(2-3-13(20)29)16(31)27-12(19(34)35)4-9-6-23-7-24-9/h6-8,10-12,15,28H,2-5,22H2,1H3,(H2,20,29)(H2,21,30)(H,23,24)(H,25,32)(H,26,33)(H,27,31)(H,34,35).

What are the key properties of 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 498.50 g/mol, XLogP of -4.66, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18746023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).