[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate

C30H39F5N2O7S — CID 58590969

IUPAC[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(Cc1cc(CC(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C30H39F5N2O7S/c1-18(38)36-24(13-20-11-22(31)14-23(32)12-20)25(39)17-37(27(40)43-29(5,6)7)16-21-10-19(15-28(2,3)4)8-9-26(21)44-45(41,42)30(33,34)35/h8-12,14,24-25,39H,13,15-17H2,1-7H3,(H,36,38)/t24-,25+/m0/s1
InChIKeyZPDPSVFWSBNGDN-LOSJGSFVSA-N
MW666.71 g/mol
LogP5.63
Rot. Bonds11

About [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate

[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate (PubChem CID 58590969) has the molecular formula C30H39F5N2O7S and a molecular weight of 666.71 g/mol. Its IUPAC name is [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate
PubChem CID58590969
Molecular FormulaC30H39F5N2O7S
Molecular Weight666.71 g/mol
Exact Mass666.24
IUPAC Name[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(Cc1cc(CC(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C30H39F5N2O7S/c1-18(38)36-24(13-20-11-22(31)14-23(32)12-20)25(39)17-37(27(40)43-29(5,6)7)16-21-10-19(15-28(2,3)4)8-9-26(21)44-45(41,42)30(33,34)35/h8-12,14,24-25,39H,13,15-17H2,1-7H3,(H,36,38)/t24-,25+/m0/s1
InChIKeyZPDPSVFWSBNGDN-LOSJGSFVSA-N
XLogP5.63
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.71
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1,2lambda6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]carbamate
CID 58966661
[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
CID 59305698
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2lambda4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 60207079
N-[4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68537036
N-[(2S,3R)-4-[(5-tert-butyl-2-hydroxyphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68667775
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2lambda4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68668232
N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-8-ethyl-4H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 69540579
N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-4H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69540587
N-[1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dihydroxy-3,4-dihydro-1,2lambda4-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 72683018
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1,2lambda6-benzoxathiin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 87535714
[4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate
CID 56594080
[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate
CID 56594081

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate (CID 58590969) is [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(Cc1cc(CC(C)(C)C)ccc1OS(=O)(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate?
The InChIKey is ZPDPSVFWSBNGDN-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H39F5N2O7S/c1-18(38)36-24(13-20-11-22(31)14-23(32)12-20)25(39)17-37(27(40)43-29(5,6)7)16-21-10-19(15-28(2,3)4)8-9-26(21)44-45(41,42)30(33,34)35/h8-12,14,24-25,39H,13,15-17H2,1-7H3,(H,36,38)/t24-,25+/m0/s1.
What are the key properties of [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate?
[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate has a molecular weight of 666.71 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58590969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).