tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate

C54H55NO7S — CID 58843540

IUPACtert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H55NO7S/c1-54(2,3)62-53(56)55-46-29-28-42(30-44-32-43-26-16-17-27-48(43)63-44)31-45(46)49-51(59-35-40-22-12-6-13-23-40)52(60-36-41-24-14-7-15-25-41)50(58-34-39-20-10-5-11-21-39)47(61-49)37-57-33-38-18-8-4-9-19-38/h4-29,31-32,47,49-52H,30,33-37H2,1-3H3,(H,55,56)/t47-,49+,50-,51+,52+/m1/s1
InChIKeyBFQDASFPQATUQJ-YFSBCMQPSA-N
MW862.10 g/mol
LogP12.25
Rot. Bonds17

About tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate

tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate (PubChem CID 58843540) has the molecular formula C54H55NO7S and a molecular weight of 862.10 g/mol. Its IUPAC name is tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate
PubChem CID58843540
Molecular FormulaC54H55NO7S
Molecular Weight862.10 g/mol
Exact Mass861.37
IUPAC Nametert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H55NO7S/c1-54(2,3)62-53(56)55-46-29-28-42(30-44-32-43-26-16-17-27-48(43)63-44)31-45(46)49-51(59-35-40-22-12-6-13-23-40)52(60-36-41-24-14-7-15-25-41)50(58-34-39-20-10-5-11-21-39)47(61-49)37-57-33-38-18-8-4-9-19-38/h4-29,31-32,47,49-52H,30,33-37H2,1-3H3,(H,55,56)/t47-,49+,50-,51+,52+/m1/s1
InChIKeyBFQDASFPQATUQJ-YFSBCMQPSA-N
XLogP12.25
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.10
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67156415
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 71199724
(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
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
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-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
(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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate (CID 58843540) is tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cc2cc3ccccc3s2)cc1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate?
The InChIKey is BFQDASFPQATUQJ-YFSBCMQPSA-N. The full InChI is InChI=1S/C54H55NO7S/c1-54(2,3)62-53(56)55-46-29-28-42(30-44-32-43-26-16-17-27-48(43)63-44)31-45(46)49-51(59-35-40-22-12-6-13-23-40)52(60-36-41-24-14-7-15-25-41)50(58-34-39-20-10-5-11-21-39)47(61-49)37-57-33-38-18-8-4-9-19-38/h4-29,31-32,47,49-52H,30,33-37H2,1-3H3,(H,55,56)/t47-,49+,50-,51+,52+/m1/s1.
What are the key properties of tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate?
tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate has a molecular weight of 862.10 g/mol, XLogP of 12.25, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 58843540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).