[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate

C36H56N2O10SSi — CID 56926761

IUPAC[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H56N2O10SSi/c1-33(2,3)46-31(39)37-23-28(48-49(12,41)42)30-29(44-36(10,11)45-30)27(38-32(40)47-34(4,5)6)24-43-50(35(7,8)9,25-19-15-13-16-20-25)26-21-17-14-18-22-26/h13-22,27-30H,23-24H2,1-12H3,(H,37,39)(H,38,40)/t27-,28-,29+,30+/m0/s1
InChIKeyFXAKQOFSAXECAP-VZNYXHRGSA-N
MW737.00 g/mol
LogP4.85
Rot. Bonds12

About [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate

[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate (PubChem CID 56926761) has the molecular formula C36H56N2O10SSi and a molecular weight of 737.00 g/mol. Its IUPAC name is [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
PubChem CID56926761
Molecular FormulaC36H56N2O10SSi
Molecular Weight737.00 g/mol
Exact Mass736.34
IUPAC Name[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H56N2O10SSi/c1-33(2,3)46-31(39)37-23-28(48-49(12,41)42)30-29(44-36(10,11)45-30)27(38-32(40)47-34(4,5)6)24-43-50(35(7,8)9,25-19-15-13-16-20-25)26-21-17-14-18-22-26/h13-22,27-30H,23-24H2,1-12H3,(H,37,39)(H,38,40)/t27-,28-,29+,30+/m0/s1
InChIKeyFXAKQOFSAXECAP-VZNYXHRGSA-N
XLogP4.85
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.00
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate with MolForge

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Related Compounds

[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate
CID 140703139
tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 56926659
(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one
CID 56926660
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-3-yl]carbamate
CID 69186485
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 90339369
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 123949577
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 144807237
tert-butyl N-[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamate
CID 170982646
[(3R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
CID 175291418

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate (CID 56926761) is [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate is CC(C)(C)OC(=O)NC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The InChIKey is FXAKQOFSAXECAP-VZNYXHRGSA-N. The full InChI is InChI=1S/C36H56N2O10SSi/c1-33(2,3)46-31(39)37-23-28(48-49(12,41)42)30-29(44-36(10,11)45-30)27(38-32(40)47-34(4,5)6)24-43-50(35(7,8)9,25-19-15-13-16-20-25)26-21-17-14-18-22-26/h13-22,27-30H,23-24H2,1-12H3,(H,37,39)(H,38,40)/t27-,28-,29+,30+/m0/s1.
What are the key properties of [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate has a molecular weight of 737.00 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate is sourced from PubChem (CID 56926761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).