tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate

C35H46N2O5 — CID 102478311

IUPACtert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C[C@H](OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H46N2O5/c1-34(2,3)41-32(38)36-29(22-26-16-10-7-11-17-26)24-31(40-25-28-20-14-9-15-21-28)30(23-27-18-12-8-13-19-27)37-33(39)42-35(4,5)6/h7-21,29-31H,22-25H2,1-6H3,(H,36,38)(H,37,39)/t29?,30-,31-/m0/s1
InChIKeyALDZWWGVGYODIW-FNTJJFKWSA-N
MW574.76 g/mol
LogP7.23
Rot. Bonds12

About tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate

tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate (PubChem CID 102478311) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate
PubChem CID102478311
Molecular FormulaC35H46N2O5
Molecular Weight574.76 g/mol
Exact Mass574.34
IUPAC Nametert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C[C@H](OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H46N2O5/c1-34(2,3)41-32(38)36-29(22-26-16-10-7-11-17-26)24-31(40-25-28-20-14-9-15-21-28)30(23-27-18-12-8-13-19-27)37-33(39)42-35(4,5)6/h7-21,29-31H,22-25H2,1-6H3,(H,36,38)(H,37,39)/t29?,30-,31-/m0/s1
InChIKeyALDZWWGVGYODIW-FNTJJFKWSA-N
XLogP7.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Morpholinecarboxylic acid, (4-(2-(((1,1-dimethylethoxy)carbonyl)amino)-4-((3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)amino)-3-hydroxybutyl)phenyl)methyl ester, (2R-(1(2S*,3R*),2R*,3S*))-
CID 463292
benzyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455714
dibenzyl ((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 10393187
(4R,5R)-5-phenyl-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69081973
(2S,3S)-1,2-Epoxy-3-(Cbz-amino)-4-phenylbutane
CID 9861019
[(1S,2S,3S,4S)-1-Benzyl-4-((S)-2-benzyloxycarbonylamino-3-methyl-butyrylamino)-3-hydroxy-2-hydroxymethyl-5-phenyl-pentyl]-carbamic acid tert-butyl ester
CID 489772
Bpoc-Lys(Boc)-Ala-OBn
CID 44522629
[(R)-1-((S)-1-{(2R,3S)-3-[((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-methyl]-oxiranyl}-2-phenyl-ethylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 44297496
dibenzyl ((2S,3S,5S)-3-hydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 460972
N-[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-formamide
CID 21753663
(4-phenylphenyl)methyl N-cyclohexylcarbamate
CID 22978794
L-phenylalanine,(alphaS)-alpha-(((1,1-dimethylethoxy)carbonyl)amino)benzenebutanoyl-L-leucyl-,phenylmethylester
CID 58887448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate (CID 102478311) is tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C[C@H](OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate?
The InChIKey is ALDZWWGVGYODIW-FNTJJFKWSA-N. The full InChI is InChI=1S/C35H46N2O5/c1-34(2,3)41-32(38)36-29(22-26-16-10-7-11-17-26)24-31(40-25-28-20-14-9-15-21-28)30(23-27-18-12-8-13-19-27)37-33(39)42-35(4,5)6/h7-21,29-31H,22-25H2,1-6H3,(H,36,38)(H,37,39)/t29?,30-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate has a molecular weight of 574.76 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenyl-3-phenylmethoxyhexan-2-yl]carbamate is sourced from PubChem (CID 102478311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).