2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

C27H30Cl2N2O7 — CID 23440110

About 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid

2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 23440110) has the molecular formula C27H30Cl2N2O7 and a molecular weight of 565.45 g/mol. Its IUPAC name is 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
• PubChem CID: 23440110
• Molecular Formula: C27H30Cl2N2O7
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.14
• IUPAC Name: 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
• SMILES: CN1C(=O)CCC1(CCC(=O)O)CCC(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C27H30Cl2N2O7/c1-31-24(33)10-13-27(31,14-11-25(34)35)12-9-23(32)30-22(26(36)37)15-17-5-7-18(8-6-17)38-16-19-20(28)3-2-4-21(19)29/h2-8,22H,9-16H2,1H3,(H,30,32)(H,34,35)(H,36,37)
• InChIKey: UVCYMHXHSGMUKA-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid (CID 23440110) is 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is CN1C(=O)CCC1(CCC(=O)O)CCC(=O)NC(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O.

What is the InChIKey of 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

The InChIKey is UVCYMHXHSGMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O7/c1-31-24(33)10-13-27(31,14-11-25(34)35)12-9-23(32)30-22(26(36)37)15-17-5-7-18(8-6-17)38-16-19-20(28)3-2-4-21(19)29/h2-8,22H,9-16H2,1H3,(H,30,32)(H,34,35)(H,36,37).

What are the key properties of 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid?

2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 565.45 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-carboxyethyl)-1-methyl-5-oxopyrrolidin-2-yl]propanoylamino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23440110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).