benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate

C46H52N4O10 — CID 56672908

IUPACbenzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
SMILESO=C(N[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O)OCc1ccccc1.O=C(N[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O)OCc1ccccc1
InChIInChI=1S/2C23H26N2O5/c2*26-21-18(24-23(28)29-15-17-10-5-2-6-11-17)12-7-13-20-25(21)19(22(27)30-20)14-16-8-3-1-4-9-16/h2*1-6,8-11,18-20,22,27H,7,12-15H2,(H,24,28)/t18-,19+,20+,22-;18-,19-,20+,22+/m00/s1
InChIKeyUOTHFKMMERHQPL-DDDSCPOYSA-N
MW820.94 g/mol
LogP5.16
Rot. Bonds10

About benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate

benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate (PubChem CID 56672908) has the molecular formula C46H52N4O10 and a molecular weight of 820.94 g/mol. Its IUPAC name is benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
PubChem CID56672908
Molecular FormulaC46H52N4O10
Molecular Weight820.94 g/mol
Exact Mass820.37
IUPAC Namebenzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
SMILESO=C(N[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O)OCc1ccccc1.O=C(N[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O)OCc1ccccc1
InChIInChI=1S/2C23H26N2O5/c2*26-21-18(24-23(28)29-15-17-10-5-2-6-11-17)12-7-13-20-25(21)19(22(27)30-20)14-16-8-3-1-4-9-16/h2*1-6,8-11,18-20,22,27H,7,12-15H2,(H,24,28)/t18-,19+,20+,22-;18-,19-,20+,22+/m00/s1
InChIKeyUOTHFKMMERHQPL-DDDSCPOYSA-N
XLogP5.16
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-[(3S)-1-(4-iodophenyl)-2-oxopiperidin-3-yl]carbamate
CID 58778178
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 169057988
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate (CID 56672908) is benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate is O=C(N[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O)OCc1ccccc1.O=C(N[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
The InChIKey is UOTHFKMMERHQPL-DDDSCPOYSA-N. The full InChI is InChI=1S/2C23H26N2O5/c2*26-21-18(24-23(28)29-15-17-10-5-2-6-11-17)12-7-13-20-25(21)19(22(27)30-20)14-16-8-3-1-4-9-16/h2*1-6,8-11,18-20,22,27H,7,12-15H2,(H,24,28)/t18-,19+,20+,22-;18-,19-,20+,22+/m00/s1.
What are the key properties of benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate has a molecular weight of 820.94 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 56672908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).