[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate

C57H52FN7O13S — CID 176708683

IUPAC[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1C(=O)NNC(=O)CCc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cc(OC(=O)C2OC2C(=O)c2nnc(CCc3cc(F)ccc3C(=O)N[C@H](C)c3cccc4ccccc34)o2)cc(-c2cccs2)c1
InChIInChI=1S/C57H52FN7O13S/c1-29(60-53(69)43-26-37(74-39-27-59-28-39)17-13-32(43)14-19-45(66)62-64-54(70)49-51(78-49)56(71)73-3)34-22-35(44-12-7-21-79-44)25-38(24-34)75-57(72)50-48(77-50)47(67)55-65-63-46(76-55)20-15-33-23-36(58)16-18-42(33)52(68)61-30(2)40-11-6-9-31-8-4-5-10-41(31)40/h4-13,16-18,21-26,29-30,39,48-51,59H,14-15,19-20,27-28H2,1-3H3,(H,60,69)(H,61,68)(H,62,66)(H,64,70)/t29-,30-,48?,49?,50?,51?/m1/s1
InChIKeyDSGXQSSZPUPPIW-CIURBPAESA-N
MW1094.14 g/mol
LogP5.78
Rot. Bonds21

About [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate

[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate (PubChem CID 176708683) has the molecular formula C57H52FN7O13S and a molecular weight of 1094.14 g/mol. Its IUPAC name is [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate
PubChem CID176708683
Molecular FormulaC57H52FN7O13S
Molecular Weight1094.14 g/mol
Exact Mass1093.33
IUPAC Name[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate
SMILESCOC(=O)C1OC1C(=O)NNC(=O)CCc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cc(OC(=O)C2OC2C(=O)c2nnc(CCc3cc(F)ccc3C(=O)N[C@H](C)c3cccc4ccccc34)o2)cc(-c2cccs2)c1
InChIInChI=1S/C57H52FN7O13S/c1-29(60-53(69)43-26-37(74-39-27-59-28-39)17-13-32(43)14-19-45(66)62-64-54(70)49-51(78-49)56(71)73-3)34-22-35(44-12-7-21-79-44)25-38(24-34)75-57(72)50-48(77-50)47(67)55-65-63-46(76-55)20-15-33-23-36(58)16-18-42(33)52(68)61-30(2)40-11-6-9-31-8-4-5-10-41(31)40/h4-13,16-18,21-26,29-30,39,48-51,59H,14-15,19-20,27-28H2,1-3H3,(H,60,69)(H,61,68)(H,62,66)(H,64,70)/t29-,30-,48?,49?,50?,51?/m1/s1
InChIKeyDSGXQSSZPUPPIW-CIURBPAESA-N
XLogP5.78
TPSA271.31 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.14
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 176708679
(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
CID 176708654
[(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium
CID 176708724
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 95100271
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
CID 176708627
2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide
CID 142214069
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
5-(azetidin-3-yloxy)-N-[(1R)-1-(1-benzothiophen-5-yl)ethyl]-2-methylbenzamide
CID 171586293
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42395294

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate?
The IUPAC name of [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate (CID 176708683) is [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate.
What is the SMILES notation for [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate?
The canonical SMILES for [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate is COC(=O)C1OC1C(=O)NNC(=O)CCc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cc(OC(=O)C2OC2C(=O)c2nnc(CCc3cc(F)ccc3C(=O)N[C@H](C)c3cccc4ccccc34)o2)cc(-c2cccs2)c1.
What is the InChIKey of [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate?
The InChIKey is DSGXQSSZPUPPIW-CIURBPAESA-N. The full InChI is InChI=1S/C57H52FN7O13S/c1-29(60-53(69)43-26-37(74-39-27-59-28-39)17-13-32(43)14-19-45(66)62-64-54(70)49-51(78-49)56(71)73-3)34-22-35(44-12-7-21-79-44)25-38(24-34)75-57(72)50-48(77-50)47(67)55-65-63-46(76-55)20-15-33-23-36(58)16-18-42(33)52(68)61-30(2)40-11-6-9-31-8-4-5-10-41(31)40/h4-13,16-18,21-26,29-30,39,48-51,59H,14-15,19-20,27-28H2,1-3H3,(H,60,69)(H,61,68)(H,62,66)(H,64,70)/t29-,30-,48?,49?,50?,51?/m1/s1.
What are the key properties of [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate?
[3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate has a molecular weight of 1094.14 g/mol, XLogP of 5.78, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-[[5-(azetidin-3-yloxy)-2-[3-[2-(3-methoxycarbonyloxirane-2-carbonyl)hydrazinyl]-3-oxopropyl]benzoyl]amino]ethyl]-5-thiophen-2-ylphenyl] 3-[5-[2-[5-fluoro-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]ethyl]-1,3,4-oxadiazole-2-carbonyl]oxirane-2-carboxylate is sourced from PubChem (CID 176708683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).