[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

C34H64N6O9S — CID 146681311

IUPAC[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])C1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H29N5O9S.C16H36N/c1-18(2,3)31-17(27)21-8-4-5-11(9-21)14(24)19-20-15(25)13-7-6-12-10-22(13)16(26)23(12)32-33(28,29)30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,28,29,30);5-16H2,1-4H3/q;+1/p-1/t11-,12+,13-;/m0./s1
InChIKeyMQPCLOHNBBNUIK-LQQCYJDJSA-M
MW732.99 g/mol
LogP4.44
Rot. Bonds16

About [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 146681311) has the molecular formula C34H64N6O9S and a molecular weight of 732.99 g/mol. Its IUPAC name is [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

Compound Name[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
PubChem CID146681311
Molecular FormulaC34H64N6O9S
Molecular Weight732.99 g/mol
Exact Mass732.45
IUPAC Name[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])C1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H29N5O9S.C16H36N/c1-18(2,3)31-17(27)21-8-4-5-11(9-21)14(24)19-20-15(25)13-7-6-12-10-22(13)16(26)23(12)32-33(28,29)30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,28,29,30);5-16H2,1-4H3/q;+1/p-1/t11-,12+,13-;/m0./s1
InChIKeyMQPCLOHNBBNUIK-LQQCYJDJSA-M
XLogP4.44
TPSA177.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.99
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium with MolForge

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Related Compounds

tert-butyl (3R)-3-[[[(2R,5S)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 71285542
tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 90397787
tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 90397890
tert-butyl piperidine-1-carboxylate;[(2S)-2-(formamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144643534
tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 140674119
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 90228983
[(2S)-2-[(2-methylhexanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90320659
[(2R,5R)-7-oxo-2-[(pyrrolidine-1-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141465927
N-[4,4-dimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate;tetrabutylazanium
CID 118073858
CID 166047218
CID 166047218
tetrabutylazanium;N-[3,4,4-trimethyl-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentan-3-yl]carbamate
CID 118073923
sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172777577

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The IUPAC name of [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 146681311) is [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.
What is the SMILES notation for [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The canonical SMILES for [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])C1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
The InChIKey is MQPCLOHNBBNUIK-LQQCYJDJSA-M. The full InChI is InChI=1S/C18H29N5O9S.C16H36N/c1-18(2,3)31-17(27)21-8-4-5-11(9-21)14(24)19-20-15(25)13-7-6-12-10-22(13)16(26)23(12)32-33(28,29)30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h11-13H,4-10H2,1-3H3,(H,19,24)(H,20,25)(H,28,29,30);5-16H2,1-4H3/q;+1/p-1/t11-,12+,13-;/m0./s1.
What are the key properties of [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?
[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 732.99 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 146681311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).