tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate

C38H53NO6Si — CID 11239171

IUPACtert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)O1)COCc1ccccc1
InChIInChI=1S/C38H53NO6Si/c1-36(2,3)44-35(40)39-30(27-41-26-29-18-12-9-13-19-29)24-25-33(34-28-42-38(7,8)43-34)45-46(37(4,5)6,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-23,30,33-34H,24-28H2,1-8H3,(H,39,40)/t30-,33-,34-/m0/s1
InChIKeyZCWLHIXXUPYHQB-SKTSAMEXSA-N
MW647.93 g/mol
LogP6.97
Rot. Bonds13

About tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate

tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate (PubChem CID 11239171) has the molecular formula C38H53NO6Si and a molecular weight of 647.93 g/mol. Its IUPAC name is tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
PubChem CID11239171
Molecular FormulaC38H53NO6Si
Molecular Weight647.93 g/mol
Exact Mass647.36
IUPAC Nametert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)O1)COCc1ccccc1
InChIInChI=1S/C38H53NO6Si/c1-36(2,3)44-35(40)39-30(27-41-26-29-18-12-9-13-19-29)24-25-33(34-28-42-38(7,8)43-34)45-46(37(4,5)6,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-23,30,33-34H,24-28H2,1-8H3,(H,39,40)/t30-,33-,34-/m0/s1
InChIKeyZCWLHIXXUPYHQB-SKTSAMEXSA-N
XLogP6.97
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.93
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920344
2-(benzyloxycarbonylamino)ethyl 3,4,6-tri-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-d-glucopyranoside
CID 11707114
TBDMS(-6)GlcNAc3Ac4F(a)-O-Bn
CID 162454419
1,N-Diacetyl-3,4,6-O-tribenzyl-alpha-d-glucosamine
CID 53901301
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 53901302
benzyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10506136
tert-butyl N-[(2S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1-phenylmethoxyheptan-2-yl]carbamate
CID 11215617
3,4,5,7-Tetra-O-benzyl-1-deoxy-alpha-D-gluco-hept-2-ulopyranosyl-(2A(R)1)-3,4,6-tetra-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-D-glucopyranoside
CID 49873656
3,4,5,7-Tetra-O-benzyl-1-deoxy-alpha-D-gluco-hept-2-ulopyranosyl-(2A(R)1)-3,4,6-tetra-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-alpha-D-glucopyranoside
CID 49873663
[(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
benzyl N-[(4R,5S,6S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-5-yl]carbamate
CID 60194958
Bn(-2)[Bn(-3)][Bn(-5)][Bn(-6)]Glcf-NHCbz
CID 102178772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate (CID 11239171) is tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)O1)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
The InChIKey is ZCWLHIXXUPYHQB-SKTSAMEXSA-N. The full InChI is InChI=1S/C38H53NO6Si/c1-36(2,3)44-35(40)39-30(27-41-26-29-18-12-9-13-19-29)24-25-33(34-28-42-38(7,8)43-34)45-46(37(4,5)6,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-23,30,33-34H,24-28H2,1-8H3,(H,39,40)/t30-,33-,34-/m0/s1.
What are the key properties of tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate?
tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate has a molecular weight of 647.93 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypentan-2-yl]carbamate is sourced from PubChem (CID 11239171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).