[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate

C12H21N5O7S — CID 138718953

IUPAC[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate
SMILESCCN1C(=O)N(OS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)[C@@H]1CCNC1
InChIInChI=1S/C12H21N5O7S/c1-2-16-9(4-6-17(12(16)20)24-25(21,22)23)11(19)15-14-10(18)8-3-5-13-7-8/h8-9,13H,2-7H2,1H3,(H,14,18)(H,15,19)(H,21,22,23)/t8-,9+/m1/s1
InChIKeyMLVNZLBFQKSQIX-BDAKNGLRSA-N
MW379.40 g/mol
LogP-2.01
Rot. Bonds5

About [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate

[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate (PubChem CID 138718953) has the molecular formula C12H21N5O7S and a molecular weight of 379.40 g/mol. Its IUPAC name is [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate
PubChem CID138718953
Molecular FormulaC12H21N5O7S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate
SMILESCCN1C(=O)N(OS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)[C@@H]1CCNC1
InChIInChI=1S/C12H21N5O7S/c1-2-16-9(4-6-17(12(16)20)24-25(21,22)23)11(19)15-14-10(18)8-3-5-13-7-8/h8-9,13H,2-7H2,1H3,(H,14,18)(H,15,19)(H,21,22,23)/t8-,9+/m1/s1
InChIKeyMLVNZLBFQKSQIX-BDAKNGLRSA-N
XLogP-2.01
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[[(2S)-2-aminopropoxy]carbamoyl]-3-ethyl-2-oxo-1,3-diazinan-1-yl] hydrogen sulfate
CID 135243008
[(5R)-7-oxo-2-[(pyrrolidine-3-carbonylamino)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123783512
[(2R,5S)-2-[(azetidine-3-carbonylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724591
[(2S,5R)-7-oxo-2-[(2-oxo-2-pyrrolidin-3-ylethyl)carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158463172
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
N-ethoxypyrrolidine-3-carboxamide
CID 64974765
C14H21N4O7S
CID 156588676
(3S)-N-(2-methylbutan-2-yl)pyrrolidine-3-carboxamide
CID 94915342
(3S)-N-butan-2-ylpyrrolidine-3-carboxamide;hydrochloride
CID 130617096
(2S)-1-ethyl-6-oxo-N-[(3S)-pyrrolidin-3-yl]oxypiperidine-2-carboxamide
CID 130235098
N-[2-(dimethylsulfamoyl)ethyl]pyrrolidine-3-carboxamide
CID 106337238
[(2S,5R)-7-oxo-2-[N'-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519370

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate?
The IUPAC name of [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate (CID 138718953) is [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate.
What is the SMILES notation for [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate?
The canonical SMILES for [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate is CCN1C(=O)N(OS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)[C@@H]1CCNC1.
What is the InChIKey of [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate?
The InChIKey is MLVNZLBFQKSQIX-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21N5O7S/c1-2-16-9(4-6-17(12(16)20)24-25(21,22)23)11(19)15-14-10(18)8-3-5-13-7-8/h8-9,13H,2-7H2,1H3,(H,14,18)(H,15,19)(H,21,22,23)/t8-,9+/m1/s1.
What are the key properties of [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate?
[(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate has a molecular weight of 379.40 g/mol, XLogP of -2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-ethyl-2-oxo-4-[[[(3R)-pyrrolidine-3-carbonyl]amino]carbamoyl]-1,3-diazinan-1-yl] hydrogen sulfate is sourced from PubChem (CID 138718953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).