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

C18H27N7O8 — CID 18495171

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18495171) has the molecular formula C18H27N7O8 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 18495171
• Molecular Formula: C18H27N7O8
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.19
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H27N7O8/c19-10(5-9-6-21-8-23-9)16(30)25-11(1-3-13(20)26)17(31)22-7-14(27)24-12(18(32)33)2-4-15(28)29/h6,8,10-12H,1-5,7,19H2,(H2,20,26)(H,21,23)(H,22,31)(H,24,27)(H,25,30)(H,28,29)(H,32,33)
• InChIKey: RSBLLKYZIHWUFI-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid (CID 18495171) is 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid.

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

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

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

The InChIKey is RSBLLKYZIHWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O8/c19-10(5-9-6-21-8-23-9)16(30)25-11(1-3-13(20)26)17(31)22-7-14(27)24-12(18(32)33)2-4-15(28)29/h6,8,10-12H,1-5,7,19H2,(H2,20,26)(H,21,23)(H,22,31)(H,24,27)(H,25,30)(H,28,29)(H,32,33).

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

2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 469.46 g/mol, XLogP of -3.42, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18495171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).