[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate

C28H35N3O5S — CID 99939473

IUPAC[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate
SMILESCC(C)(C)[C@](Cc1cncs1)(c1ccccc1)[C@H](OC(N)=O)[C@@H](O)C[C@H](Cc1ccccc1)OC(N)=O
InChIInChI=1S/C28H35N3O5S/c1-27(2,3)28(16-22-17-31-18-37-22,20-12-8-5-9-13-20)24(36-26(30)34)23(32)15-21(35-25(29)33)14-19-10-6-4-7-11-19/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H2,29,33)(H2,30,34)/t21-,23-,24+,28+/m0/s1
InChIKeyIOKXYQBBGGOVII-FVBUEAAESA-N
MW525.67 g/mol
LogP4.59
Rot. Bonds11

About [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate

[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate (PubChem CID 99939473) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate
PubChem CID99939473
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate
SMILESCC(C)(C)[C@](Cc1cncs1)(c1ccccc1)[C@H](OC(N)=O)[C@@H](O)C[C@H](Cc1ccccc1)OC(N)=O
InChIInChI=1S/C28H35N3O5S/c1-27(2,3)28(16-22-17-31-18-37-22,20-12-8-5-9-13-20)24(36-26(30)34)23(32)15-21(35-25(29)33)14-19-10-6-4-7-11-19/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H2,29,33)(H2,30,34)/t21-,23-,24+,28+/m0/s1
InChIKeyIOKXYQBBGGOVII-FVBUEAAESA-N
XLogP4.59
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate with MolForge

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Related Compounds

[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl] carbamate
CID 69257317
[(2S,3R,5S)-5-amino-3-hydroxy-1,6-diphenyl-7-(1,3-thiazol-5-yl)heptan-2-yl] carbamate
CID 66832418
2-methyl-1-phenyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112641801
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66832524
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
[(2S,4S,5S)-4-hydroxy-7,7-dimethyl-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)octan-2-yl]carbamic acid
CID 66832477
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate?
The IUPAC name of [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate (CID 99939473) is [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate.
What is the SMILES notation for [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate?
The canonical SMILES for [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate is CC(C)(C)[C@](Cc1cncs1)(c1ccccc1)[C@H](OC(N)=O)[C@@H](O)C[C@H](Cc1ccccc1)OC(N)=O.
What is the InChIKey of [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate?
The InChIKey is IOKXYQBBGGOVII-FVBUEAAESA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-27(2,3)28(16-22-17-31-18-37-22,20-12-8-5-9-13-20)24(36-26(30)34)23(32)15-21(35-25(29)33)14-19-10-6-4-7-11-19/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H2,29,33)(H2,30,34)/t21-,23-,24+,28+/m0/s1.
What are the key properties of [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate?
[(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate has a molecular weight of 525.67 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6R)-5-carbamoyloxy-4-hydroxy-7,7-dimethyl-1,6-diphenyl-6-(1,3-thiazol-5-ylmethyl)octan-2-yl] carbamate is sourced from PubChem (CID 99939473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).