tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate

C37H56N10O12 — CID 158786156

IUPACtert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C22H31N5O6.C15H25N5O6/c1-14(23-20(30)33-22(2,3)4)18(28)24-25-19(29)17-11-10-16-12-26(17)21(31)27(16)32-13-15-8-6-5-7-9-15;1-8(16-13(23)26-15(2,3)4)11(21)17-18-12(22)10-6-5-9-7-19(10)14(24)20(9)25/h5-9,14,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,28)(H,25,29);8-10,25H,5-7H2,1-4H3,(H,16,23)(H,17,21)(H,18,22)/t14-,16-,17+;8-,9-,10+/m11/s1
InChIKeyIRSBISIGLLYGTO-HAIARQQJSA-N
MW832.91 g/mol
LogP1.15
Rot. Bonds9

About tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate (PubChem CID 158786156) has the molecular formula C37H56N10O12 and a molecular weight of 832.91 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
PubChem CID158786156
Molecular FormulaC37H56N10O12
Molecular Weight832.91 g/mol
Exact Mass832.41
IUPAC Nametert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C22H31N5O6.C15H25N5O6/c1-14(23-20(30)33-22(2,3)4)18(28)24-25-19(29)17-11-10-16-12-26(17)21(31)27(16)32-13-15-8-6-5-7-9-15;1-8(16-13(23)26-15(2,3)4)11(21)17-18-12(22)10-6-5-9-7-19(10)14(24)20(9)25/h5-9,14,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,28)(H,25,29);8-10,25H,5-7H2,1-4H3,(H,16,23)(H,17,21)(H,18,22)/t14-,16-,17+;8-,9-,10+/m11/s1
InChIKeyIRSBISIGLLYGTO-HAIARQQJSA-N
XLogP1.15
TPSA269.62 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.91
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158449039
tert-butyl N-[1-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]piperidin-4-yl]carbamate
CID 123198690
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[2-[[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propan-2-ylcarbamate
CID 118084565
tert-butyl N-methyl-N-[3-oxo-3-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]propyl]carbamate
CID 123677137
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]amino]piperidine-1-carboxylate
CID 123448890
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
tert-butyl-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]carbamic acid
CID 118073947
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate (CID 158786156) is tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is IRSBISIGLLYGTO-HAIARQQJSA-N. The full InChI is InChI=1S/C22H31N5O6.C15H25N5O6/c1-14(23-20(30)33-22(2,3)4)18(28)24-25-19(29)17-11-10-16-12-26(17)21(31)27(16)32-13-15-8-6-5-7-9-15;1-8(16-13(23)26-15(2,3)4)11(21)17-18-12(22)10-6-5-9-7-19(10)14(24)20(9)25/h5-9,14,16-17H,10-13H2,1-4H3,(H,23,30)(H,24,28)(H,25,29);8-10,25H,5-7H2,1-4H3,(H,16,23)(H,17,21)(H,18,22)/t14-,16-,17+;8-,9-,10+/m11/s1.
What are the key properties of tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 832.91 g/mol, XLogP of 1.15, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 158786156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).