tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate

C48H59NO9 — CID 146031167

IUPACtert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate
SMILESC[C@H]1OC(C)(C)O[C@H]1[C@H](/C=C/[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C48H59NO9/c1-34-42(57-48(5,6)56-34)39(49-46(50)58-47(2,3)4)27-28-40-43(52-30-36-21-13-8-14-22-36)45(54-32-38-25-17-10-18-26-38)44(53-31-37-23-15-9-16-24-37)41(55-40)33-51-29-35-19-11-7-12-20-35/h7-28,34,39-45H,29-33H2,1-6H3,(H,49,50)/b28-27+/t34-,39+,40+,41?,42-,43?,44+,45-/m1/s1
InChIKeyOEADBMQEMVAJHR-XTAMGBLHSA-N
MW794.00 g/mol
LogP8.72
Rot. Bonds17

About tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate

tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate (PubChem CID 146031167) has the molecular formula C48H59NO9 and a molecular weight of 794.00 g/mol. Its IUPAC name is tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate
PubChem CID146031167
Molecular FormulaC48H59NO9
Molecular Weight794.00 g/mol
Exact Mass793.42
IUPAC Nametert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate
SMILESC[C@H]1OC(C)(C)O[C@H]1[C@H](/C=C/[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C48H59NO9/c1-34-42(57-48(5,6)56-34)39(49-46(50)58-47(2,3)4)27-28-40-43(52-30-36-21-13-8-14-22-36)45(54-32-38-25-17-10-18-26-38)44(53-31-37-23-15-9-16-24-37)41(55-40)33-51-29-35-19-11-7-12-20-35/h7-28,34,39-45H,29-33H2,1-6H3,(H,49,50)/b28-27+/t34-,39+,40+,41?,42-,43?,44+,45-/m1/s1
InChIKeyOEADBMQEMVAJHR-XTAMGBLHSA-N
XLogP8.72
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.00
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
CID 102245676
tert-butyl N-[1-(4-methylphenyl)sulfonyl-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]carbamate
CID 102245675
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930649
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
CID 101010087
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-pent-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25139297
tert-butyl N-[(1R)-3-methyl-1-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]butyl]carbamate
CID 138969655
methyl (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 101204137
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid
CID 162406613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate (CID 146031167) is tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate is C[C@H]1OC(C)(C)O[C@H]1[C@H](/C=C/[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate?
The InChIKey is OEADBMQEMVAJHR-XTAMGBLHSA-N. The full InChI is InChI=1S/C48H59NO9/c1-34-42(57-48(5,6)56-34)39(49-46(50)58-47(2,3)4)27-28-40-43(52-30-36-21-13-8-14-22-36)45(54-32-38-25-17-10-18-26-38)44(53-31-37-23-15-9-16-24-37)41(55-40)33-51-29-35-19-11-7-12-20-35/h7-28,34,39-45H,29-33H2,1-6H3,(H,49,50)/b28-27+/t34-,39+,40+,41?,42-,43?,44+,45-/m1/s1.
What are the key properties of tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate?
tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate has a molecular weight of 794.00 g/mol, XLogP of 8.72, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3-[(2S,4R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 146031167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).