tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate

C28H39N3O4 — CID 16730782

IUPACtert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C1NC([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H39N3O4/c1-19(2)25-30-23(26(33)31(25)17-16-20-12-8-6-9-13-20)24(32)22(18-21-14-10-7-11-15-21)29-27(34)35-28(3,4)5/h6-15,19,22-25,30,32H,16-18H2,1-5H3,(H,29,34)/t22-,23?,24+,25?/m0/s1
InChIKeyGXPNHEADNIDIFW-UUYZCOGDSA-N
MW481.64 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate (PubChem CID 16730782) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
PubChem CID16730782
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C1NC([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H39N3O4/c1-19(2)25-30-23(26(33)31(25)17-16-20-12-8-6-9-13-20)24(32)22(18-21-14-10-7-11-15-21)29-27(34)35-28(3,4)5/h6-15,19,22-25,30,32H,16-18H2,1-5H3,(H,29,34)/t22-,23?,24+,25?/m0/s1
InChIKeyGXPNHEADNIDIFW-UUYZCOGDSA-N
XLogP3.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
CID 173310727
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
(5S)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-propan-2-yl-3-(2-propan-2-yloxyethyl)imidazolidin-4-one
CID 57463046
phenyl N-[(1R,2S)-1-(1-benzyl-5-oxo-2-phenylimidazolidin-4-yl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 16731186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate is CC(C)C1NC([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
The InChIKey is GXPNHEADNIDIFW-UUYZCOGDSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-19(2)25-30-23(26(33)31(25)17-16-20-12-8-6-9-13-20)24(32)22(18-21-14-10-7-11-15-21)29-27(34)35-28(3,4)5/h6-15,19,22-25,30,32H,16-18H2,1-5H3,(H,29,34)/t22-,23?,24+,25?/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 3.51, 9 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-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 16730782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).