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

C21H29N5O7 — CID 18742356

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

1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18742356) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18742356
• Molecular Formula: C21H29N5O7
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.21
• IUPAC Name: 1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H29N5O7/c22-13(11-27)18(29)24-14(9-12-5-2-1-3-6-12)19(30)25-15(10-17(23)28)20(31)26-8-4-7-16(26)21(32)33/h1-3,5-6,13-16,27H,4,7-11,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,32,33)
• InChIKey: FTJHDZNINKSSFS-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 18742356) is 1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is FTJHDZNINKSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O7/c22-13(11-27)18(29)24-14(9-12-5-2-1-3-6-12)19(30)25-15(10-17(23)28)20(31)26-8-4-7-16(26)21(32)33/h1-3,5-6,13-16,27H,4,7-11,22H2,(H2,23,28)(H,24,29)(H,25,30)(H,32,33).

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

1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of -2.53, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18742356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).