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

C18H28N8O8 — CID 18493564

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

2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18493564) has the molecular formula C18H28N8O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18493564
• Molecular Formula: C18H28N8O8
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H28N8O8/c19-9(3-8-5-22-7-23-8)15(30)25-11(4-14(21)29)17(32)24-10(1-2-13(20)28)16(31)26-12(6-27)18(33)34/h5,7,9-12,27H,1-4,6,19H2,(H2,20,28)(H2,21,29)(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,33,34)
• InChIKey: FAHHYBICUCWTGE-UHFFFAOYSA-N
• XLogP: -5.05
• TPSA: 285.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	-5.05
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-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18493564) is 2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is FAHHYBICUCWTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O8/c19-9(3-8-5-22-7-23-8)15(30)25-11(4-14(21)29)17(32)24-10(1-2-13(20)28)16(31)26-12(6-27)18(33)34/h5,7,9-12,27H,1-4,6,19H2,(H2,20,28)(H2,21,29)(H,22,23)(H,24,32)(H,25,30)(H,26,31)(H,33,34).

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

2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 484.47 g/mol, XLogP of -5.05, 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-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18493564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).