4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C26H36N6O7 — CID 18494839

About 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18494839) has the molecular formula C26H36N6O7 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18494839
• Molecular Formula: C26H36N6O7
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.26
• IUPAC Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H36N6O7/c1-15(2)10-20(25(37)32-21(26(38)39)11-16-6-4-3-5-7-16)31-24(36)19(8-9-22(33)34)30-23(35)18(27)12-17-13-28-14-29-17/h3-7,13-15,18-21H,8-12,27H2,1-2H3,(H,28,29)(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39)
• InChIKey: BHCRLEFHUFAMID-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18494839) is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BHCRLEFHUFAMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O7/c1-15(2)10-20(25(37)32-21(26(38)39)11-16-6-4-3-5-7-16)31-24(36)19(8-9-22(33)34)30-23(35)18(27)12-17-13-28-14-29-17/h3-7,13-15,18-21H,8-12,27H2,1-2H3,(H,28,29)(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39).

What are the key properties of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 544.61 g/mol, XLogP of -0.03, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).