tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate

C50H67NO7S — CID 123831154

IUPACtert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate
SMILESCCC[C@@](O)(C(=O)OC(C)(C)C)/C(=C/CCCCCCCC1(CCCCc2ccccc2)OCCO1)C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C50H67NO7S/c1-7-33-49(54,45(53)57-47(4,5)6)42(32-21-10-8-9-11-23-34-48(55-36-37-56-48)35-24-22-27-39-25-15-12-16-26-39)44(52)51-43(38(2)3)50(58-46(51)59,40-28-17-13-18-29-40)41-30-19-14-20-31-41/h12-20,25-26,28-32,38,43,54H,7-11,21-24,27,33-37H2,1-6H3/b42-32+/t43-,49-/m0/s1
InChIKeyGSJYJELLRICANU-LRLQWAEZSA-N
MW826.15 g/mol
LogP10.78
Rot. Bonds21

About tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate

tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate (PubChem CID 123831154) has the molecular formula C50H67NO7S and a molecular weight of 826.15 g/mol. Its IUPAC name is tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate.

Molecular Properties

Compound Nametert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate
PubChem CID123831154
Molecular FormulaC50H67NO7S
Molecular Weight826.15 g/mol
Exact Mass825.46
IUPAC Nametert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate
SMILESCCC[C@@](O)(C(=O)OC(C)(C)C)/C(=C/CCCCCCCC1(CCCCc2ccccc2)OCCO1)C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C50H67NO7S/c1-7-33-49(54,45(53)57-47(4,5)6)42(32-21-10-8-9-11-23-34-48(55-36-37-56-48)35-24-22-27-39-25-15-12-16-26-39)44(52)51-43(38(2)3)50(58-46(51)59,40-28-17-13-18-29-40)41-30-19-14-20-31-41/h12-20,25-26,28-32,38,43,54H,7-11,21-24,27,33-37H2,1-6H3/b42-32+/t43-,49-/m0/s1
InChIKeyGSJYJELLRICANU-LRLQWAEZSA-N
XLogP10.78
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.15
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 123697930
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
CID 59850503
tert-butyl (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
CID 158288098
(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid
CID 118157659
(E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid
CID 118157350
(2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid
CID 158274529
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-4-enoate
CID 131734870
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one
CID 118260172
10-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]dec-3-enoic acid
CID 123219616
(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
CID 154438876
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 90060256

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate?
The IUPAC name of tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate (CID 123831154) is tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate.
What is the SMILES notation for tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate?
The canonical SMILES for tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate is CCC[C@@](O)(C(=O)OC(C)(C)C)/C(=C/CCCCCCCC1(CCCCc2ccccc2)OCCO1)C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate?
The InChIKey is GSJYJELLRICANU-LRLQWAEZSA-N. The full InChI is InChI=1S/C50H67NO7S/c1-7-33-49(54,45(53)57-47(4,5)6)42(32-21-10-8-9-11-23-34-48(55-36-37-56-48)35-24-22-27-39-25-15-12-16-26-39)44(52)51-43(38(2)3)50(58-46(51)59,40-28-17-13-18-29-40)41-30-19-14-20-31-41/h12-20,25-26,28-32,38,43,54H,7-11,21-24,27,33-37H2,1-6H3/b42-32+/t43-,49-/m0/s1.
What are the key properties of tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate?
tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate has a molecular weight of 826.15 g/mol, XLogP of 10.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate is sourced from PubChem (CID 123831154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).