2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C22H32N8O7 — CID 18496027

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 18496027) has the molecular formula C22H32N8O7 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 18496027
• Molecular Formula: C22H32N8O7
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H32N8O7/c1-11(2)3-15(20(34)30-17(22(36)37)6-18(31)32)29-21(35)16(5-13-8-25-10-27-13)28-19(33)14(23)4-12-7-24-9-26-12/h7-11,14-17H,3-6,23H2,1-2H3,(H,24,26)(H,25,27)(H,28,33)(H,29,35)(H,30,34)(H,31,32)(H,36,37)
• InChIKey: JGEBHSWMMMMLCV-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 245.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 18496027) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is JGEBHSWMMMMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O7/c1-11(2)3-15(20(34)30-17(22(36)37)6-18(31)32)29-21(35)16(5-13-8-25-10-27-13)28-19(33)14(23)4-12-7-24-9-26-12/h7-11,14-17H,3-6,23H2,1-2H3,(H,24,26)(H,25,27)(H,28,33)(H,29,35)(H,30,34)(H,31,32)(H,36,37).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 520.55 g/mol, XLogP of -1.69, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18496027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).