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

C21H33N7O8 — CID 18496746

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

2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 18496746) has the molecular formula C21H33N7O8 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
• PubChem CID: 18496746
• Molecular Formula: C21H33N7O8
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H33N7O8/c1-10(2)5-14(27-18(32)12(22)6-11-8-24-9-25-11)20(34)26-13(3-4-16(23)29)19(33)28-15(21(35)36)7-17(30)31/h8-10,12-15H,3-7,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)
• InChIKey: FKGJETNKNYBGCH-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 18496746) is 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is FKGJETNKNYBGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O8/c1-10(2)5-14(27-18(32)12(22)6-11-8-24-9-25-11)20(34)26-13(3-4-16(23)29)19(33)28-15(21(35)36)7-17(30)31/h8-10,12-15H,3-7,22H2,1-2H3,(H2,23,29)(H,24,25)(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36).

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

2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 511.54 g/mol, XLogP of -2.40, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18496746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).