[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C17H25N5O7S — CID 175867410

IUPAC[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C1(OC[C@H]2C[C@@H](Cn3cccc3)CN2)CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H25N5O7S/c18-15(23)17(4-3-14-10-21(17)16(24)22(14)29-30(25,26)27)28-11-13-7-12(8-19-13)9-20-5-1-2-6-20/h1-2,5-6,12-14,19H,3-4,7-11H2,(H2,18,23)(H,25,26,27)/t12-,13-,14?,17?/m1/s1
InChIKeyZVJOEYGANZFEOU-GXZXJKLZSA-N
MW443.48 g/mol
LogP-0.70
Rot. Bonds8

About [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175867410) has the molecular formula C17H25N5O7S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175867410
Molecular FormulaC17H25N5O7S
Molecular Weight443.48 g/mol
Exact Mass443.15
IUPAC Name[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)C1(OC[C@H]2C[C@@H](Cn3cccc3)CN2)CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H25N5O7S/c18-15(23)17(4-3-14-10-21(17)16(24)22(14)29-30(25,26)27)28-11-13-7-12(8-19-13)9-20-5-1-2-6-20/h1-2,5-6,12-14,19H,3-4,7-11H2,(H2,18,23)(H,25,26,27)/t12-,13-,14?,17?/m1/s1
InChIKeyZVJOEYGANZFEOU-GXZXJKLZSA-N
XLogP-0.70
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175867410) is [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)C1(OC[C@H]2C[C@@H](Cn3cccc3)CN2)CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZVJOEYGANZFEOU-GXZXJKLZSA-N. The full InChI is InChI=1S/C17H25N5O7S/c18-15(23)17(4-3-14-10-21(17)16(24)22(14)29-30(25,26)27)28-11-13-7-12(8-19-13)9-20-5-1-2-6-20/h1-2,5-6,12-14,19H,3-4,7-11H2,(H2,18,23)(H,25,26,27)/t12-,13-,14?,17?/m1/s1.
What are the key properties of [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 443.48 g/mol, XLogP of -0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-7-oxo-2-[[(2R,4R)-4-(pyrrol-1-ylmethyl)pyrrolidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175867410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).