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

C21H34N8O7 — CID 22654643

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

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 22654643) has the molecular formula C21H34N8O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22654643
• Molecular Formula: C21H34N8O7
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H34N8O7/c1-10(2)5-15(21(35)36)29-20(34)14(6-11-8-25-9-26-11)28-19(33)13(3-4-16(23)30)27-18(32)12(22)7-17(24)31/h8-10,12-15H,3-7,22H2,1-2H3,(H2,23,30)(H2,24,31)(H,25,26)(H,27,32)(H,28,33)(H,29,34)(H,35,36)
• InChIKey: AUANOBNDBQKUJD-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 265.48 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	510.55
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (CID 22654643) is 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is AUANOBNDBQKUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O7/c1-10(2)5-15(21(35)36)29-20(34)14(6-11-8-25-9-26-11)28-19(33)13(3-4-16(23)30)27-18(32)12(22)7-17(24)31/h8-10,12-15H,3-7,22H2,1-2H3,(H2,23,30)(H2,24,31)(H,25,26)(H,27,32)(H,28,33)(H,29,34)(H,35,36).

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

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 510.55 g/mol, XLogP of -2.99, 16 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-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22654643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).