2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C22H37N7O6 — CID 18484562

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18484562) has the molecular formula C22H37N7O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18484562
• Molecular Formula: C22H37N7O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.28
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(N)CCC(N)=O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H37N7O6/c1-11(2)7-15(20(32)28-16(22(34)35)8-13-9-25-10-26-13)27-21(33)18(12(3)4)29-19(31)14(23)5-6-17(24)30/h9-12,14-16,18H,5-8,23H2,1-4H3,(H2,24,30)(H,25,26)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
• InChIKey: VYDWNEXPUPNGKI-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18484562) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is VYDWNEXPUPNGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O6/c1-11(2)7-15(20(32)28-16(22(34)35)8-13-9-25-10-26-13)27-21(33)18(12(3)4)29-19(31)14(23)5-6-17(24)30/h9-12,14-16,18H,5-8,23H2,1-4H3,(H2,24,30)(H,25,26)(H,27,33)(H,28,32)(H,29,31)(H,34,35).

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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 495.58 g/mol, XLogP of -1.21, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18484562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).