[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C29H32F2N2O7 — CID 4314791

IUPAC[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)C(C)C)c1
InChIInChI=1S/C29H32F2N2O7/c1-16(2)26(32-27(35)19-12-22(37-5)14-23(13-19)38-6)28(36)39-15-25(34)24-11-17(3)33(18(24)4)20-7-9-21(10-8-20)40-29(30)31/h7-14,16,26,29H,15H2,1-6H3,(H,32,35)
InChIKeyHASYMRASWRGLAF-UHFFFAOYSA-N
MW558.58 g/mol
LogP4.89
Rot. Bonds12

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 4314791) has the molecular formula C29H32F2N2O7 and a molecular weight of 558.58 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID4314791
Molecular FormulaC29H32F2N2O7
Molecular Weight558.58 g/mol
Exact Mass558.22
IUPAC Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)C(C)C)c1
InChIInChI=1S/C29H32F2N2O7/c1-16(2)26(32-27(35)19-12-22(37-5)14-23(13-19)38-6)28(36)39-15-25(34)24-11-17(3)33(18(24)4)20-7-9-21(10-8-20)40-29(30)31/h7-14,16,26,29H,15H2,1-6H3,(H,32,35)
InChIKeyHASYMRASWRGLAF-UHFFFAOYSA-N
XLogP4.89
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 4314791) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)C(C)C)c1.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is HASYMRASWRGLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O7/c1-16(2)26(32-27(35)19-12-22(37-5)14-23(13-19)38-6)28(36)39-15-25(34)24-11-17(3)33(18(24)4)20-7-9-21(10-8-20)40-29(30)31/h7-14,16,26,29H,15H2,1-6H3,(H,32,35).
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 558.58 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4314791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).