2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C22H28N6O6 — CID 18488183

About 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18488183) has the molecular formula C22H28N6O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18488183
• Molecular Formula: C22H28N6O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C22H28N6O6/c23-10-19(30)26-16(9-14-11-24-12-25-14)21(32)28-7-1-2-18(28)20(31)27-17(22(33)34)8-13-3-5-15(29)6-4-13/h3-6,11-12,16-18,29H,1-2,7-10,23H2,(H,24,25)(H,26,30)(H,27,31)(H,33,34)
• InChIKey: VIXBACXOGAHFRU-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18488183) is 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is VIXBACXOGAHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O6/c23-10-19(30)26-16(9-14-11-24-12-25-14)21(32)28-7-1-2-18(28)20(31)27-17(22(33)34)8-13-3-5-15(29)6-4-13/h3-6,11-12,16-18,29H,1-2,7-10,23H2,(H,24,25)(H,26,30)(H,27,31)(H,33,34).

What are the key properties of 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 472.50 g/mol, XLogP of -1.10, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).