tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

C36H44BrN3O9 — CID 23919858

IUPACtert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCOc1cc(CNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C36H44BrN3O9/c1-35(2,3)49-30(42)16-17-36(34(43)40-38-22-23-20-28(44-4)31(46-6)29(21-23)45-5)32(26-10-7-8-11-27(26)37)48-33(39-36)24-12-14-25(15-13-24)47-19-9-18-41/h7-8,10-15,20-21,32,38,41H,9,16-19,22H2,1-6H3,(H,40,43)/t32-,36-/m0/s1
InChIKeyDSLCWUQNKUNHJN-IKYOIFQTSA-N
MW742.66 g/mol
LogP5.44
Rot. Bonds16

About tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23919858) has the molecular formula C36H44BrN3O9 and a molecular weight of 742.66 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23919858
Molecular FormulaC36H44BrN3O9
Molecular Weight742.66 g/mol
Exact Mass741.23
IUPAC Nametert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCOc1cc(CNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C36H44BrN3O9/c1-35(2,3)49-30(42)16-17-36(34(43)40-38-22-23-20-28(44-4)31(46-6)29(21-23)45-5)32(26-10-7-8-11-27(26)37)48-33(39-36)24-12-14-25(15-13-24)47-19-9-18-41/h7-8,10-15,20-21,32,38,41H,9,16-19,22H2,1-6H3,(H,40,43)/t32-,36-/m0/s1
InChIKeyDSLCWUQNKUNHJN-IKYOIFQTSA-N
XLogP5.44
TPSA146.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.66
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-[[(3,4-dichlorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23947733
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975801
tert-butyl 3-[(4S,5S)-4-[[(4-fluorophenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23920066
tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23806964
(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806974
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975878
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23807002
(4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23919225
(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3,4,5-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23891192
tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23835174
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(cyclopropylmethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23947171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23919858) is tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is COc1cc(CNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc(OC)c1OC.
What is the InChIKey of tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is DSLCWUQNKUNHJN-IKYOIFQTSA-N. The full InChI is InChI=1S/C36H44BrN3O9/c1-35(2,3)49-30(42)16-17-36(34(43)40-38-22-23-20-28(44-4)31(46-6)29(21-23)45-5)32(26-10-7-8-11-27(26)37)48-33(39-36)24-12-14-25(15-13-24)47-19-9-18-41/h7-8,10-15,20-21,32,38,41H,9,16-19,22H2,1-6H3,(H,40,43)/t32-,36-/m0/s1.
What are the key properties of tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 742.66 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[(3,4,5-trimethoxyphenyl)methylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23919858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).