tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate

C28H36F3N3O4 — CID 57463016

IUPACtert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C1N[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N3O4/c1-17(2)24-33-22(25(36)34(24)16-19-12-9-13-20(14-19)28(29,30)31)23(35)21(15-18-10-7-6-8-11-18)32-26(37)38-27(3,4)5/h6-14,17,21-24,33,35H,15-16H2,1-5H3,(H,32,37)/t21-,22-,23+,24?/m0/s1
InChIKeyKZLUZMXPYFRBMA-CYZFVCCVSA-N
MW535.61 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate (PubChem CID 57463016) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
PubChem CID57463016
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Nametert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C1N[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N3O4/c1-17(2)24-33-22(25(36)34(24)16-19-12-9-13-20(14-19)28(29,30)31)23(35)21(15-18-10-7-6-8-11-18)32-26(37)38-27(3,4)5/h6-14,17,21-24,33,35H,15-16H2,1-5H3,(H,32,37)/t21-,22-,23+,24?/m0/s1
InChIKeyKZLUZMXPYFRBMA-CYZFVCCVSA-N
XLogP4.48
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
CID 16730782
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
CID 91217634
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
phenyl N-[(1R,2S)-1-(1-benzyl-5-oxo-2-phenylimidazolidin-4-yl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 16731186
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675197
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate (CID 57463016) is tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate is CC(C)C1N[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
The InChIKey is KZLUZMXPYFRBMA-CYZFVCCVSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-17(2)24-33-22(25(36)34(24)16-19-12-9-13-20(14-19)28(29,30)31)23(35)21(15-18-10-7-6-8-11-18)32-26(37)38-27(3,4)5/h6-14,17,21-24,33,35H,15-16H2,1-5H3,(H,32,37)/t21-,22-,23+,24?/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate has a molecular weight of 535.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57463016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).