T35

2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid

Created: 2016-11-11
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count1
Bond Count83
Aromatic Bond Count23
2D diagram of T35
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Chemical Component Summary

Name2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
Systematic Name (OpenEye OEToolkits)2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
FormulaC33 H35 N3 O9
Molecular Weight617.646
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4
SMILESOpenEye OEToolkits2.0.6CCC(c1cc(no1)c2ccc(cc2)OC(C)(C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)OC)OC
Canonical SMILESCACTVS3.385 CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4
Canonical SMILESOpenEye OEToolkits2.0.6 CC[C@@H](c1cc(no1)c2ccc(cc2)OC(C)(C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)OC)OC
InChIInChI1.03 InChI=1S/C33H35N3O9/c1-6-28(29-19-27(35-45-29)22-12-14-24(15-13-22)44-33(2,3)30(37)38)43-32(40)36(20-21-10-8-7-9-11-21)31(39)34-23-16-25(41-4)18-26(17-23)42-5/h7-19,28H,6,20H2,1-5H3,(H,34,39)(H,37,38)/t28-/m0/s1
InChIKeyInChI1.03 WSCPDRVLOQMVLP-NDEPHWFRSA-N

Related Resource References

Resource NameReference
PubChem 78319339
ChEMBL CHEMBL3585576