ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate

C32H37F2N3O8 — CID 174983211

IUPACethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H37F2N3O8/c1-6-41-25(38)15-19-9-12-22(13-10-19)36-28(39)26-27(18(2)35-31(40)45-32(3,4)5)44-29(37-26)21-11-14-23(43-30(33)34)24(16-21)42-17-20-7-8-20/h9-14,16,18,20,30H,6-8,15,17H2,1-5H3,(H,35,40)(H,36,39)
InChIKeyKNLPEAUPUYPHBK-UHFFFAOYSA-N
MW629.66 g/mol
LogP6.68
Rot. Bonds13

About ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate (PubChem CID 174983211) has the molecular formula C32H37F2N3O8 and a molecular weight of 629.66 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate
PubChem CID174983211
Molecular FormulaC32H37F2N3O8
Molecular Weight629.66 g/mol
Exact Mass629.25
IUPAC Nameethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H37F2N3O8/c1-6-41-25(38)15-19-9-12-22(13-10-19)36-28(39)26-27(18(2)35-31(40)45-32(3,4)5)44-29(37-26)21-11-14-23(43-30(33)34)24(16-21)42-17-20-7-8-20/h9-14,16,18,20,30H,6-8,15,17H2,1-5H3,(H,35,40)(H,36,39)
InChIKeyKNLPEAUPUYPHBK-UHFFFAOYSA-N
XLogP6.68
TPSA138.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174982837
3-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 175094633
tert-butyl N-[1-[4-[[2-(cyclobutyloxycarbonylamino)cyclopropyl]carbamoyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-5-yl]ethyl]carbamate
CID 175092755
5-[(1S)-1-aminoethyl]-N-(4-carbamoylphenyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 118475884
propan-2-yl N-[(3R)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 174787075
propyl 6-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate
CID 175497819
methyl 6-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]methylcarbamoyl]pyridine-2-carboxylate
CID 175497796
5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 141463914
tert-butyl N-[1-[4-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-yl]ethyl]carbamate
CID 174981215
2-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]methyl]-5-methylpyridine-2,5-dicarboxylic acid
CID 175162059
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(3,5-dichloro-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118476017
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate (CID 174983211) is ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate?
The InChIKey is KNLPEAUPUYPHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O8/c1-6-41-25(38)15-19-9-12-22(13-10-19)36-28(39)26-27(18(2)35-31(40)45-32(3,4)5)44-29(37-26)21-11-14-23(43-30(33)34)24(16-21)42-17-20-7-8-20/h9-14,16,18,20,30H,6-8,15,17H2,1-5H3,(H,35,40)(H,36,39).
What are the key properties of ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate has a molecular weight of 629.66 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 174983211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).