N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide

C38H44F2N4O6S — CID 45273256

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C38H44F2N4O6S/c1-25(2)24-50-43-26(3)29-18-30(20-34(19-29)44(51(5,47)48)33-11-7-6-8-12-33)38(46)42-36(17-28-14-31(39)21-32(40)15-28)37(45)23-41-22-27-10-9-13-35(16-27)49-4/h6-16,18-21,25,36-37,41,45H,17,22-24H2,1-5H3,(H,42,46)/b43-26+/t36-,37+/m0/s1
InChIKeyWOHASPTUMGHGNJ-ULSMIBBESA-N
MW722.86 g/mol
LogP5.96
Rot. Bonds17

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide (PubChem CID 45273256) has the molecular formula C38H44F2N4O6S and a molecular weight of 722.86 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide
PubChem CID45273256
Molecular FormulaC38H44F2N4O6S
Molecular Weight722.86 g/mol
Exact Mass722.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C38H44F2N4O6S/c1-25(2)24-50-43-26(3)29-18-30(20-34(19-29)44(51(5,47)48)33-11-7-6-8-12-33)38(46)42-36(17-28-14-31(39)21-32(40)15-28)37(45)23-41-22-27-10-9-13-35(16-27)49-4/h6-16,18-21,25,36-37,41,45H,17,22-24H2,1-5H3,(H,42,46)/b43-26+/t36-,37+/m0/s1
InChIKeyWOHASPTUMGHGNJ-ULSMIBBESA-N
XLogP5.96
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 90868342
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-[(Z)-C-methyl-N-propoxycarbonimidoyl]benzamide
CID 45271474
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(C-methyl-N-phenylmethoxycarbonimidoyl)-5-methylsulfonylbenzamide
CID 91318432
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylprop-2-enoxy)carbonimidoyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 90880284
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45271469
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-(C-methyl-N-prop-2-enoxycarbonimidoyl)-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 90883657
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-methyl-5-(4-methylbenzoyl)benzamide
CID 68609709
1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70145399
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2,5-dimethylbenzoyl)-5-methylbenzamide
CID 68609417
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]naphthalene-1-carboxamide
CID 69413922

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide (CID 45273256) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide?
The InChIKey is WOHASPTUMGHGNJ-ULSMIBBESA-N. The full InChI is InChI=1S/C38H44F2N4O6S/c1-25(2)24-50-43-26(3)29-18-30(20-34(19-29)44(51(5,47)48)33-11-7-6-8-12-33)38(46)42-36(17-28-14-31(39)21-32(40)15-28)37(45)23-41-22-27-10-9-13-35(16-27)49-4/h6-16,18-21,25,36-37,41,45H,17,22-24H2,1-5H3,(H,42,46)/b43-26+/t36-,37+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide has a molecular weight of 722.86 g/mol, XLogP of 5.96, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[(E)-C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 45273256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).