3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

C27H30ClFN2O7 — CID 149364242

IUPAC3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(N2CCC(O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1CCC(=O)O
InChIInChI=1S/C27H30ClFN2O7/c1-26(2,3)38-23(34)13-18-4-6-21(12-17(18)5-7-22(32)33)31-9-8-27(37,25(31)36)24(35)30-15-16-10-19(28)14-20(29)11-16/h4,6,10-12,14,37H,5,7-9,13,15H2,1-3H3,(H,30,35)(H,32,33)
InChIKeyYINILVMRCSPPDW-UHFFFAOYSA-N
MW549.00 g/mol
LogP3.16
Rot. Bonds9

About 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 149364242) has the molecular formula C27H30ClFN2O7 and a molecular weight of 549.00 g/mol. Its IUPAC name is 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
PubChem CID149364242
Molecular FormulaC27H30ClFN2O7
Molecular Weight549.00 g/mol
Exact Mass548.17
IUPAC Name3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(N2CCC(O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1CCC(=O)O
InChIInChI=1S/C27H30ClFN2O7/c1-26(2,3)38-23(34)13-18-4-6-21(12-17(18)5-7-22(32)33)31-9-8-27(37,25(31)36)24(35)30-15-16-10-19(28)14-20(29)11-16/h4,6,10-12,14,37H,5,7-9,13,15H2,1-3H3,(H,30,35)(H,32,33)
InChIKeyYINILVMRCSPPDW-UHFFFAOYSA-N
XLogP3.16
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (CID 149364242) is 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is CC(C)(C)OC(=O)Cc1ccc(N2CCC(O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1CCC(=O)O.
What is the InChIKey of 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is YINILVMRCSPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O7/c1-26(2,3)38-23(34)13-18-4-6-21(12-17(18)5-7-22(32)33)31-9-8-27(37,25(31)36)24(35)30-15-16-10-19(28)14-20(29)11-16/h4,6,10-12,14,37H,5,7-9,13,15H2,1-3H3,(H,30,35)(H,32,33).
What are the key properties of 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 549.00 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 149364242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).