4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C23H38N8O7 — CID 22052948

About 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22052948) has the molecular formula C23H38N8O7 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22052948
• Molecular Formula: C23H38N8O7
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.29
• IUPAC Name: 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C23H38N8O7/c1-10(2)17(21(35)29-15(23(37)38)7-16(25)32)31-22(36)18(11(3)4)30-19(33)12(5)28-20(34)14(24)6-13-8-26-9-27-13/h8-12,14-15,17-18H,6-7,24H2,1-5H3,(H2,25,32)(H,26,27)(H,28,34)(H,29,35)(H,30,33)(H,31,36)(H,37,38)
• InChIKey: LOPATNUNRRAVFK-UHFFFAOYSA-N
• XLogP: -2.49
• TPSA: 251.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 22052948) is 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is LOPATNUNRRAVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N8O7/c1-10(2)17(21(35)29-15(23(37)38)7-16(25)32)31-22(36)18(11(3)4)30-19(33)12(5)28-20(34)14(24)6-13-8-26-9-27-13/h8-12,14-15,17-18H,6-7,24H2,1-5H3,(H2,25,32)(H,26,27)(H,28,34)(H,29,35)(H,30,33)(H,31,36)(H,37,38).

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

4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 538.61 g/mol, XLogP of -2.49, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22052948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).