1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C27H33N5O7 — CID 19951080

About 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19951080) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19951080
• Molecular Formula: C27H33N5O7
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C27H33N5O7/c28-19(13-17-8-10-18(33)11-9-17)24(35)30-20(15-23(29)34)25(36)31-21(14-16-5-2-1-3-6-16)26(37)32-12-4-7-22(32)27(38)39/h1-3,5-6,8-11,19-22,33H,4,7,12-15,28H2,(H2,29,34)(H,30,35)(H,31,36)(H,38,39)
• InChIKey: VCRQMOHXLKOGER-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 19951080) is 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VCRQMOHXLKOGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7/c28-19(13-17-8-10-18(33)11-9-17)24(35)30-20(15-23(29)34)25(36)31-21(14-16-5-2-1-3-6-16)26(37)32-12-4-7-22(32)27(38)39/h1-3,5-6,8-11,19-22,33H,4,7,12-15,28H2,(H2,29,34)(H,30,35)(H,31,36)(H,38,39).

What are the key properties of 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of -0.57, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19951080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).