2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C30H32N2O5 — CID 57246711

About 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 57246711) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• PubChem CID: 57246711
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• SMILES: C[C@@]1(CC(=O)O)C[C@@H](COc2ccc(-c3ccc(C(N)=O)cc3)cc2)N(CCCc2ccccc2)C1=O
• InChI: InChI=1S/C30H32N2O5/c1-30(19-27(33)34)18-25(32(29(30)36)17-5-8-21-6-3-2-4-7-21)20-37-26-15-13-23(14-16-26)22-9-11-24(12-10-22)28(31)35/h2-4,6-7,9-16,25H,5,8,17-20H2,1H3,(H2,31,35)(H,33,34)/t25-,30-/m0/s1
• InChIKey: MDIKISSNROWUSG-QCDSWUKFSA-N
• XLogP: 4.55
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 57246711) is 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is C[C@@]1(CC(=O)O)C[C@@H](COc2ccc(-c3ccc(C(N)=O)cc3)cc2)N(CCCc2ccccc2)C1=O.

What is the InChIKey of 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The InChIKey is MDIKISSNROWUSG-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-30(19-27(33)34)18-25(32(29(30)36)17-5-8-21-6-3-2-4-7-21)20-37-26-15-13-23(14-16-26)22-9-11-24(12-10-22)28(31)35/h2-4,6-7,9-16,25H,5,8,17-20H2,1H3,(H2,31,35)(H,33,34)/t25-,30-/m0/s1.

What are the key properties of 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 500.60 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57246711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).