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

C20H30N8O9 — CID 18495071

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

2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18495071) has the molecular formula C20H30N8O9 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 18495071
• Molecular Formula: C20H30N8O9
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H30N8O9/c21-10(5-9-7-24-8-25-9)17(33)26-11(1-3-14(22)29)18(34)28-13(6-15(23)30)19(35)27-12(20(36)37)2-4-16(31)32/h7-8,10-13H,1-6,21H2,(H2,22,29)(H2,23,30)(H,24,25)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37)
• InChIKey: PKVYHGVERAZEOB-UHFFFAOYSA-N
• XLogP: -4.18
• TPSA: 302.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18495071) is 2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is PKVYHGVERAZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O9/c21-10(5-9-7-24-8-25-9)17(33)26-11(1-3-14(22)29)18(34)28-13(6-15(23)30)19(35)27-12(20(36)37)2-4-16(31)32/h7-8,10-13H,1-6,21H2,(H2,22,29)(H2,23,30)(H,24,25)(H,26,33)(H,27,35)(H,28,34)(H,31,32)(H,36,37).

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

2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 526.51 g/mol, XLogP of -4.18, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18495071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).