(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

C16H24N8O5S — CID 146444442

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@]2(C(=O)O)C(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C16H24N8O5S/c1-14(2,3)29-13(28)21-9-10(25)24-11(9)30-15(4,5)16(24,12(26)27)8(6-19-22-17)7-20-23-18/h8-9,11H,6-7H2,1-5H3,(H,21,28)(H,26,27)/t9-,11-,16+/m1/s1
InChIKeyKJQXNHOYGOQBQY-RDGWCUKFSA-N
MW440.49 g/mol
LogP2.63
Rot. Bonds7

About (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

(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 (PubChem CID 146444442) has the molecular formula C16H24N8O5S and a molecular weight of 440.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146444442
Molecular FormulaC16H24N8O5S
Molecular Weight440.49 g/mol
Exact Mass440.16
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@]2(C(=O)O)C(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C16H24N8O5S/c1-14(2,3)29-13(28)21-9-10(25)24-11(9)30-15(4,5)16(24,12(26)27)8(6-19-22-17)7-20-23-18/h8-9,11H,6-7H2,1-5H3,(H,21,28)(H,26,27)/t9-,11-,16+/m1/s1
InChIKeyKJQXNHOYGOQBQY-RDGWCUKFSA-N
XLogP2.63
TPSA193.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

Analyze (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 with MolForge

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Related Compounds

[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
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
(3R,5R)-6-azido-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91233728
tert-butyl N-(3-azido-2-hydroxypropyl)carbamate
CID 58981724
tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 166000415
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
CID 25215650
2-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetic acid
CID 18640037
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
CID 25058800
(6S)-7-(1-cyclopropylethoxycarbonylamino)-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 54255470

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@]2(C(=O)O)C(CN=[N+]=[N-])CN=[N+]=[N-].
What is the InChIKey of (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?
The InChIKey is KJQXNHOYGOQBQY-RDGWCUKFSA-N. The full InChI is InChI=1S/C16H24N8O5S/c1-14(2,3)29-13(28)21-9-10(25)24-11(9)30-15(4,5)16(24,12(26)27)8(6-19-22-17)7-20-23-18/h8-9,11H,6-7H2,1-5H3,(H,21,28)(H,26,27)/t9-,11-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146444442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).