tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate

C33H43NO6 — CID 11284256

IUPACtert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H43NO6/c1-33(2,3)40-32(37)34(22-26-14-7-4-8-15-26)21-13-20-29(36)31(39-25-28-18-11-6-12-19-28)30(23-35)38-24-27-16-9-5-10-17-27/h4-12,14-19,29-31,35-36H,13,20-25H2,1-3H3/t29-,30+,31-/m1/s1
InChIKeyYPBLPHGGAQEHJQ-MJSOWUPRSA-N
MW549.71 g/mol
LogP5.73
Rot. Bonds15

About tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate

tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate (PubChem CID 11284256) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate
PubChem CID11284256
Molecular FormulaC33H43NO6
Molecular Weight549.71 g/mol
Exact Mass549.31
IUPAC Nametert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H43NO6/c1-33(2,3)40-32(37)34(22-26-14-7-4-8-15-26)21-13-20-29(36)31(39-25-28-18-11-6-12-19-28)30(23-35)38-24-27-16-9-5-10-17-27/h4-12,14-19,29-31,35-36H,13,20-25H2,1-3H3/t29-,30+,31-/m1/s1
InChIKeyYPBLPHGGAQEHJQ-MJSOWUPRSA-N
XLogP5.73
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10015720
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5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
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tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
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tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
[benzyl(2-hydroxyethyl)carbamoyl] tert-butyl carbonate
CID 102250598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate (CID 11284256) is tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate is CC(C)(C)OC(=O)N(CCC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate?
The InChIKey is YPBLPHGGAQEHJQ-MJSOWUPRSA-N. The full InChI is InChI=1S/C33H43NO6/c1-33(2,3)40-32(37)34(22-26-14-7-4-8-15-26)21-13-20-29(36)31(39-25-28-18-11-6-12-19-28)30(23-35)38-24-27-16-9-5-10-17-27/h4-12,14-19,29-31,35-36H,13,20-25H2,1-3H3/t29-,30+,31-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate?
tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate has a molecular weight of 549.71 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(4R,5R,6S)-4,7-dihydroxy-5,6-bis(phenylmethoxy)heptyl]carbamate is sourced from PubChem (CID 11284256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).