4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C27H37N5O10 — CID 18616075

About 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18616075) has the molecular formula C27H37N5O10 and a molecular weight of 591.62 g/mol. Its IUPAC name is 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18616075
• Molecular Formula: C27H37N5O10
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.25
• IUPAC Name: 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H37N5O10/c1-15(27(41)42)29-23(37)18(9-11-21(33)34)30-24(38)19(10-12-22(35)36)31-25(39)20-8-5-13-32(20)26(40)17(28)14-16-6-3-2-4-7-16/h2-4,6-7,15,17-20H,5,8-14,28H2,1H3,(H,29,37)(H,30,38)(H,31,39)(H,33,34)(H,35,36)(H,41,42)
• InChIKey: JWLPGZUDXJCKPL-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 245.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18616075) is 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JWLPGZUDXJCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O10/c1-15(27(41)42)29-23(37)18(9-11-21(33)34)30-24(38)19(10-12-22(35)36)31-25(39)20-8-5-13-32(20)26(40)17(28)14-16-6-3-2-4-7-16/h2-4,6-7,15,17-20H,5,8-14,28H2,1H3,(H,29,37)(H,30,38)(H,31,39)(H,33,34)(H,35,36)(H,41,42).

What are the key properties of 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 591.62 g/mol, XLogP of -1.16, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).