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

C25H30N4O7 — CID 18492131

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

2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18492131) has the molecular formula C25H30N4O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18492131
• Molecular Formula: C25H30N4O7
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.21
• IUPAC Name: 2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C25H30N4O7/c26-14-22(32)27-19(12-15-3-7-17(30)8-4-15)24(34)29-11-1-2-21(29)23(33)28-20(25(35)36)13-16-5-9-18(31)10-6-16/h3-10,19-21,30-31H,1-2,11-14,26H2,(H,27,32)(H,28,33)(H,35,36)
• InChIKey: ZZTXKQBLGCJQSV-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-0.11
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-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18492131) is 2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is ZZTXKQBLGCJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7/c26-14-22(32)27-19(12-15-3-7-17(30)8-4-15)24(34)29-11-1-2-21(29)23(33)28-20(25(35)36)13-16-5-9-18(31)10-6-16/h3-10,19-21,30-31H,1-2,11-14,26H2,(H,27,32)(H,28,33)(H,35,36).

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

2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 498.54 g/mol, XLogP of -0.11, 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-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18492131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).