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

C42H48F2N4O8S — CID 90883657

IUPACtert-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
SMILESC=CCON=C(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(OC)c2)C(=O)OC(C)(C)C)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C42H48F2N4O8S/c1-8-17-55-46-28(2)31-22-32(24-36(23-31)48(57(7,52)53)35-14-10-9-11-15-35)40(50)45-38(21-30-18-33(43)25-34(44)19-30)39(49)27-47(41(51)56-42(3,4)5)26-29-13-12-16-37(20-29)54-6/h8-16,18-20,22-25,38-39,49H,1,17,21,26-27H2,2-7H3,(H,45,50)/t38-,39+/m0/s1
InChIKeyHSSXLRQNTDJPFZ-ZESVVUHVSA-N
MW806.93 g/mol
LogP7.14
Rot. Bonds17

About 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

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 (PubChem CID 90883657) has the molecular formula C42H48F2N4O8S and a molecular weight of 806.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90883657
Molecular FormulaC42H48F2N4O8S
Molecular Weight806.93 g/mol
Exact Mass806.32
IUPAC Nametert-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
SMILESC=CCON=C(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(OC)c2)C(=O)OC(C)(C)C)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C42H48F2N4O8S/c1-8-17-55-46-28(2)31-22-32(24-36(23-31)48(57(7,52)53)35-14-10-9-11-15-35)40(50)45-38(21-30-18-33(43)25-34(44)19-30)39(49)27-47(41(51)56-42(3,4)5)26-29-13-12-16-37(20-29)54-6/h8-16,18-20,22-25,38-39,49H,1,17,21,26-27H2,2-7H3,(H,45,50)/t38-,39+/m0/s1
InChIKeyHSSXLRQNTDJPFZ-ZESVVUHVSA-N
XLogP7.14
TPSA147.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 87590591
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
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-[methyl(propyl)carbamoyl]benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 91468201
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
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
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
[(2R,3S)-3-[[3-benzamido-5-(N-hydroxy-C-methylcarbonimidoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]carbamic acid
CID 173114987
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
tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-iodophenyl)methyl]carbamate
CID 58802898
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
tert-butyl N-[(2R)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylsulfanylphenyl)methyl]carbamate
CID 58966723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCON=C(C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN(Cc2cccc(OC)c2)C(=O)OC(C)(C)C)cc(N(c2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of 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?
The InChIKey is HSSXLRQNTDJPFZ-ZESVVUHVSA-N. The full InChI is InChI=1S/C42H48F2N4O8S/c1-8-17-55-46-28(2)31-22-32(24-36(23-31)48(57(7,52)53)35-14-10-9-11-15-35)40(50)45-38(21-30-18-33(43)25-34(44)19-30)39(49)27-47(41(51)56-42(3,4)5)26-29-13-12-16-37(20-29)54-6/h8-16,18-20,22-25,38-39,49H,1,17,21,26-27H2,2-7H3,(H,45,50)/t38-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 806.93 g/mol, XLogP of 7.14, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90883657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).