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

C43H52F2N4O8S — CID 90868342

IUPACtert-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
SMILESCOc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C43H52F2N4O8S/c1-28(2)27-56-47-29(3)32-21-33(23-37(22-32)49(58(8,53)54)36-14-10-9-11-15-36)41(51)46-39(20-31-17-34(44)24-35(45)18-31)40(50)26-48(42(52)57-43(4,5)6)25-30-13-12-16-38(19-30)55-7/h9-19,21-24,28,39-40,50H,20,25-27H2,1-8H3,(H,46,51)/t39-,40+/m0/s1
InChIKeyJLAARDPRWWVFQW-IOLBBIBUSA-N
MW822.97 g/mol
LogP7.61
Rot. Bonds17

About 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

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 (PubChem CID 90868342) has the molecular formula C43H52F2N4O8S and a molecular weight of 822.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90868342
Molecular FormulaC43H52F2N4O8S
Molecular Weight822.97 g/mol
Exact Mass822.35
IUPAC Nametert-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
SMILESCOc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C43H52F2N4O8S/c1-28(2)27-56-47-29(3)32-21-33(23-37(22-32)49(58(8,53)54)36-14-10-9-11-15-36)41(51)46-39(20-31-17-34(44)24-35(45)18-31)40(50)26-48(42(52)57-43(4,5)6)25-30-13-12-16-38(19-30)55-7/h9-19,21-24,28,39-40,50H,20,25-27H2,1-8H3,(H,46,51)/t39-,40+/m0/s1
InChIKeyJLAARDPRWWVFQW-IOLBBIBUSA-N
XLogP7.61
TPSA147.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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-(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-(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
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
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962

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-(2-methylpropoxy)carbonimidoyl]-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-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 90868342) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is JLAARDPRWWVFQW-IOLBBIBUSA-N. The full InChI is InChI=1S/C43H52F2N4O8S/c1-28(2)27-56-47-29(3)32-21-33(23-37(22-32)49(58(8,53)54)36-14-10-9-11-15-36)41(51)46-39(20-31-17-34(44)24-35(45)18-31)40(50)26-48(42(52)57-43(4,5)6)25-30-13-12-16-38(19-30)55-7/h9-19,21-24,28,39-40,50H,20,25-27H2,1-8H3,(H,46,51)/t39-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 822.97 g/mol, XLogP of 7.61, 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-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 90868342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).