tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C22H26Br2F2N2O3 — CID 58909285

IUPACtert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C22H26Br2F2N2O3/c1-22(2,3)31-21(30)28-19(9-14-6-15(25)10-16(26)7-14)20(29)12-27-11-13-4-5-17(23)18(24)8-13/h4-8,10,19-20,27,29H,9,11-12H2,1-3H3,(H,28,30)/t19-,20+/m0/s1
InChIKeySQDYYVJCOFQNIR-VQTJNVASSA-N
MW564.27 g/mol
LogP5.08
Rot. Bonds8

About tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 58909285) has the molecular formula C22H26Br2F2N2O3 and a molecular weight of 564.27 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
PubChem CID58909285
Molecular FormulaC22H26Br2F2N2O3
Molecular Weight564.27 g/mol
Exact Mass562.03
IUPAC Nametert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C22H26Br2F2N2O3/c1-22(2,3)31-21(30)28-19(9-14-6-15(25)10-16(26)7-14)20(29)12-27-11-13-4-5-17(23)18(24)8-13/h4-8,10,19-20,27,29H,9,11-12H2,1-3H3,(H,28,30)/t19-,20+/m0/s1
InChIKeySQDYYVJCOFQNIR-VQTJNVASSA-N
XLogP5.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.27
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
CID 157137598
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
CID 21087183
N-[(3R)-1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-4-pyridinyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 70884092
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 58909285) is tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccc(Br)c(Br)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The InChIKey is SQDYYVJCOFQNIR-VQTJNVASSA-N. The full InChI is InChI=1S/C22H26Br2F2N2O3/c1-22(2,3)31-21(30)28-19(9-14-6-15(25)10-16(26)7-14)20(29)12-27-11-13-4-5-17(23)18(24)8-13/h4-8,10,19-20,27,29H,9,11-12H2,1-3H3,(H,28,30)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 564.27 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 58909285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).