1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C29H40N6O8 — CID 4110040

About 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 4110040) has the molecular formula C29H40N6O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 4110040
• Molecular Formula: C29H40N6O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.29
• IUPAC Name: 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(CNC(=O)C1CCCN1C(=O)C1CCCN1)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C29H40N6O8/c36-17-21(28(41)35-14-6-11-23(35)29(42)43)33-25(38)20(15-18-7-2-1-3-8-18)32-24(37)16-31-26(39)22-10-5-13-34(22)27(40)19-9-4-12-30-19/h1-3,7-8,19-23,30,36H,4-6,9-17H2,(H,31,39)(H,32,37)(H,33,38)(H,42,43)
• InChIKey: ACXPKKAGSGSMMJ-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 197.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 4110040) is 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is O=C(CNC(=O)C1CCCN1C(=O)C1CCCN1)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ACXPKKAGSGSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O8/c36-17-21(28(41)35-14-6-11-23(35)29(42)43)33-25(38)20(15-18-7-2-1-3-8-18)32-24(37)16-31-26(39)22-10-5-13-34(22)27(40)19-9-4-12-30-19/h1-3,7-8,19-23,30,36H,4-6,9-17H2,(H,31,39)(H,32,37)(H,33,38)(H,42,43).

What are the key properties of 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 600.67 g/mol, XLogP of -1.87, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4110040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).