[(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate

C37H37F3N4O7S — CID 87913455

IUPAC[(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate
SMILESCS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNCc2cccc(OC(F)(F)F)c2)OC=O)c1N1CCCC1=O
InChIInChI=1S/C37H37F3N4O7S/c1-52(48,49)44(28-14-6-3-7-15-28)32-18-9-17-30(35(32)43-20-10-19-34(43)46)36(47)42-31(22-26-11-4-2-5-12-26)33(50-25-45)24-41-23-27-13-8-16-29(21-27)51-37(38,39)40/h2-9,11-18,21,25,31,33,41H,10,19-20,22-24H2,1H3,(H,42,47)/t31-,33+/m0/s1
InChIKeyMKNNRLJBBMMWLQ-CQTOTRCISA-N
MW738.79 g/mol
LogP5.48
Rot. Bonds16

About [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate

[(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate (PubChem CID 87913455) has the molecular formula C37H37F3N4O7S and a molecular weight of 738.79 g/mol. Its IUPAC name is [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate.

Molecular Properties

Compound Name[(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate
PubChem CID87913455
Molecular FormulaC37H37F3N4O7S
Molecular Weight738.79 g/mol
Exact Mass738.23
IUPAC Name[(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate
SMILESCS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNCc2cccc(OC(F)(F)F)c2)OC=O)c1N1CCCC1=O
InChIInChI=1S/C37H37F3N4O7S/c1-52(48,49)44(28-14-6-3-7-15-28)32-18-9-17-30(35(32)43-20-10-19-34(43)46)36(47)42-31(22-26-11-4-2-5-12-26)33(50-25-45)24-41-23-27-13-8-16-29(21-27)51-37(38,39)40/h2-9,11-18,21,25,31,33,41H,10,19-20,22-24H2,1H3,(H,42,47)/t31-,33+/m0/s1
InChIKeyMKNNRLJBBMMWLQ-CQTOTRCISA-N
XLogP5.48
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate
CID 140507491
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 69358066
3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid
CID 11765776
3-(3,5-difluoro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10327885
2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 69448579
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethenyl)benzamide
CID 69356480
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(2-phenylethyl)benzamide
CID 10031361
2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 10258787
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
CID 85143246
3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10370783
4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
CID 10078229
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-propan-2-ylbenzamide
CID 69358561

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate?
The IUPAC name of [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate (CID 87913455) is [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate.
What is the SMILES notation for [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate?
The canonical SMILES for [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate is CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNCc2cccc(OC(F)(F)F)c2)OC=O)c1N1CCCC1=O.
What is the InChIKey of [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate?
The InChIKey is MKNNRLJBBMMWLQ-CQTOTRCISA-N. The full InChI is InChI=1S/C37H37F3N4O7S/c1-52(48,49)44(28-14-6-3-7-15-28)32-18-9-17-30(35(32)43-20-10-19-34(43)46)36(47)42-31(22-26-11-4-2-5-12-26)33(50-25-45)24-41-23-27-13-8-16-29(21-27)51-37(38,39)40/h2-9,11-18,21,25,31,33,41H,10,19-20,22-24H2,1H3,(H,42,47)/t31-,33+/m0/s1.
What are the key properties of [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate?
[(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate has a molecular weight of 738.79 g/mol, XLogP of 5.48, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[3-(N-methylsulfonylanilino)-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl] formate is sourced from PubChem (CID 87913455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).