2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide

C30H45FN4O6S — CID 70896649

IUPAC2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
SMILESCCCCCCCCNC(=O)c1coc(C2CCCN2Cc2cc(OC)ccc2CCC(=O)NS(=O)(=O)CCCF)n1
InChIInChI=1S/C30H45FN4O6S/c1-3-4-5-6-7-8-17-32-29(37)26-22-41-30(33-26)27-11-9-18-35(27)21-24-20-25(40-2)14-12-23(24)13-15-28(36)34-42(38,39)19-10-16-31/h12,14,20,22,27H,3-11,13,15-19,21H2,1-2H3,(H,32,37)(H,34,36)
InChIKeyDSLRWADZLKBJDD-UHFFFAOYSA-N
MW608.78 g/mol
LogP4.85
Rot. Bonds19

About 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide

2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide (PubChem CID 70896649) has the molecular formula C30H45FN4O6S and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
PubChem CID70896649
Molecular FormulaC30H45FN4O6S
Molecular Weight608.78 g/mol
Exact Mass608.30
IUPAC Name2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
SMILESCCCCCCCCNC(=O)c1coc(C2CCCN2Cc2cc(OC)ccc2CCC(=O)NS(=O)(=O)CCCF)n1
InChIInChI=1S/C30H45FN4O6S/c1-3-4-5-6-7-8-17-32-29(37)26-22-41-30(33-26)27-11-9-18-35(27)21-24-20-25(40-2)14-12-23(24)13-15-28(36)34-42(38,39)19-10-16-31/h12,14,20,22,27H,3-11,13,15-19,21H2,1-2H3,(H,32,37)(H,34,36)
InChIKeyDSLRWADZLKBJDD-UHFFFAOYSA-N
XLogP4.85
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 70675100
4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid
CID 70896382
3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide
CID 160655427
2-[1-[[2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 66765520
3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid
CID 66822726
N-octadecyl-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 4994793
N-heptyl-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3433625
N-dodecyl-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 3440443
N-heptyl-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 3440445
3-[2-[[(2R,3S)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 11973089
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 24847746
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[3-(methanesulfonamido)-3-oxopropyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 10438303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide (CID 70896649) is 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide is CCCCCCCCNC(=O)c1coc(C2CCCN2Cc2cc(OC)ccc2CCC(=O)NS(=O)(=O)CCCF)n1.
What is the InChIKey of 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
The InChIKey is DSLRWADZLKBJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN4O6S/c1-3-4-5-6-7-8-17-32-29(37)26-22-41-30(33-26)27-11-9-18-35(27)21-24-20-25(40-2)14-12-23(24)13-15-28(36)34-42(38,39)19-10-16-31/h12,14,20,22,27H,3-11,13,15-19,21H2,1-2H3,(H,32,37)(H,34,36).
What are the key properties of 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide?
2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide has a molecular weight of 608.78 g/mol, XLogP of 4.85, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70896649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).