benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate

C46H53NO7 — CID 165340806

IUPACbenzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate
SMILESCCCCN(C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H53NO7/c1-2-3-29-47(46(49)54-35-41-27-17-8-18-28-41)30-43(51-32-38-21-11-5-12-22-38)45(53-34-40-25-15-7-16-26-40)44(52-33-39-23-13-6-14-24-39)42(48)36-50-31-37-19-9-4-10-20-37/h4-28,42-45,48H,2-3,29-36H2,1H3/t42-,43+,44+,45-/m1/s1
InChIKeyUAKGFXZUFKHJIX-JXXXVXAQSA-N
MW731.93 g/mol
LogP8.76
Rot. Bonds23

About benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate

benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate (PubChem CID 165340806) has the molecular formula C46H53NO7 and a molecular weight of 731.93 g/mol. Its IUPAC name is benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate
PubChem CID165340806
Molecular FormulaC46H53NO7
Molecular Weight731.93 g/mol
Exact Mass731.38
IUPAC Namebenzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate
SMILESCCCCN(C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H53NO7/c1-2-3-29-47(46(49)54-35-41-27-17-8-18-28-41)30-43(51-32-38-21-11-5-12-22-38)45(53-34-40-25-15-7-16-26-40)44(52-33-39-23-13-6-14-24-39)42(48)36-50-31-37-19-9-4-10-20-37/h4-28,42-45,48H,2-3,29-36H2,1H3/t42-,43+,44+,45-/m1/s1
InChIKeyUAKGFXZUFKHJIX-JXXXVXAQSA-N
XLogP8.76
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate?
The IUPAC name of benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate (CID 165340806) is benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate.
What is the SMILES notation for benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate?
The canonical SMILES for benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate is CCCCN(C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate?
The InChIKey is UAKGFXZUFKHJIX-JXXXVXAQSA-N. The full InChI is InChI=1S/C46H53NO7/c1-2-3-29-47(46(49)54-35-41-27-17-8-18-28-41)30-43(51-32-38-21-11-5-12-22-38)45(53-34-40-25-15-7-16-26-40)44(52-33-39-23-13-6-14-24-39)42(48)36-50-31-37-19-9-4-10-20-37/h4-28,42-45,48H,2-3,29-36H2,1H3/t42-,43+,44+,45-/m1/s1.
What are the key properties of benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate?
benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate has a molecular weight of 731.93 g/mol, XLogP of 8.76, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-butyl-N-[(2S,3R,4S,5R)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl]carbamate is sourced from PubChem (CID 165340806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).