[1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate

C15H22N8O5S — CID 146477301

IUPAC[1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2CC(C)(C(N=[N+]=[N-])C(CN=[N+]=[N-])OC=O)SC12
InChIInChI=1S/C15H22N8O5S/c1-14(2,3)28-13(26)19-9-11(25)23-6-15(4,29-12(9)23)10(20-22-17)8(27-7-24)5-18-21-16/h7-10,12H,5-6H2,1-4H3,(H,19,26)/t8?,9-,10?,12?,15?/m1/s1
InChIKeyLZGJRHLYCTYQEX-VZWSTBSISA-N
MW426.46 g/mol
LogP2.08
Rot. Bonds8

About [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate

[1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate (PubChem CID 146477301) has the molecular formula C15H22N8O5S and a molecular weight of 426.46 g/mol. Its IUPAC name is [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate.

Molecular Properties

Compound Name[1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate
PubChem CID146477301
Molecular FormulaC15H22N8O5S
Molecular Weight426.46 g/mol
Exact Mass426.14
IUPAC Name[1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2CC(C)(C(N=[N+]=[N-])C(CN=[N+]=[N-])OC=O)SC12
InChIInChI=1S/C15H22N8O5S/c1-14(2,3)28-13(26)19-9-11(25)23-6-15(4,29-12(9)23)10(20-22-17)8(27-7-24)5-18-21-16/h7-10,12H,5-6H2,1-4H3,(H,19,26)/t8?,9-,10?,12?,15?/m1/s1
InChIKeyLZGJRHLYCTYQEX-VZWSTBSISA-N
XLogP2.08
TPSA182.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6R)-2-(1,3-diazidopropan-2-yl)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146444442
tert-butyl N-[(2S,3R)-2-(azidomethyl)-4-oxoazetidin-3-yl]carbamate
CID 86734331
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
CID 131076113
tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 166000415
tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
CID 25215650
tert-butyl N-(3-azido-2-hydroxypropyl)carbamate
CID 58981724
methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889602
methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889528
methyl (2R,3R,4S)-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 102454089
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
(3R,5R)-6-azido-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91233728

Frequently Asked Questions

What is the IUPAC name of [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate?
The IUPAC name of [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate (CID 146477301) is [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate.
What is the SMILES notation for [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate?
The canonical SMILES for [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2CC(C)(C(N=[N+]=[N-])C(CN=[N+]=[N-])OC=O)SC12.
What is the InChIKey of [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate?
The InChIKey is LZGJRHLYCTYQEX-VZWSTBSISA-N. The full InChI is InChI=1S/C15H22N8O5S/c1-14(2,3)28-13(26)19-9-11(25)23-6-15(4,29-12(9)23)10(20-22-17)8(27-7-24)5-18-21-16/h7-10,12H,5-6H2,1-4H3,(H,19,26)/t8?,9-,10?,12?,15?/m1/s1.
What are the key properties of [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate?
[1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate has a molecular weight of 426.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diazido-1-[(6R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl] formate is sourced from PubChem (CID 146477301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).