[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate

C18H25N7O9S — CID 129117288

IUPAC[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESO=C(Cn1ccnc1COC(=O)[C@@H]1CCCN1)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H25N7O9S/c26-15(9-23-7-6-20-14(23)10-33-17(28)12-2-1-5-19-12)21-22-16(27)13-4-3-11-8-24(13)18(29)25(11)34-35(30,31)32/h6-7,11-13,19H,1-5,8-10H2,(H,21,26)(H,22,27)(H,30,31,32)/t11-,12+,13+/m1/s1
InChIKeyFJKWLTHNBORCRU-AGIUHOORSA-N
MW515.51 g/mol
LogP-2.17
Rot. Bonds8

About [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate

[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 129117288) has the molecular formula C18H25N7O9S and a molecular weight of 515.51 g/mol. Its IUPAC name is [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID129117288
Molecular FormulaC18H25N7O9S
Molecular Weight515.51 g/mol
Exact Mass515.14
IUPAC Name[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESO=C(Cn1ccnc1COC(=O)[C@@H]1CCCN1)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H25N7O9S/c26-15(9-23-7-6-20-14(23)10-33-17(28)12-2-1-5-19-12)21-22-16(27)13-4-3-11-8-24(13)18(29)25(11)34-35(30,31)32/h6-7,11-13,19H,1-5,8-10H2,(H,21,26)(H,22,27)(H,30,31,32)/t11-,12+,13+/m1/s1
InChIKeyFJKWLTHNBORCRU-AGIUHOORSA-N
XLogP-2.17
TPSA201.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate 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 [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 129117288) is [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate is O=C(Cn1ccnc1COC(=O)[C@@H]1CCCN1)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is FJKWLTHNBORCRU-AGIUHOORSA-N. The full InChI is InChI=1S/C18H25N7O9S/c26-15(9-23-7-6-20-14(23)10-33-17(28)12-2-1-5-19-12)21-22-16(27)13-4-3-11-8-24(13)18(29)25(11)34-35(30,31)32/h6-7,11-13,19H,1-5,8-10H2,(H,21,26)(H,22,27)(H,30,31,32)/t11-,12+,13+/m1/s1.
What are the key properties of [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate?
[1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 515.51 g/mol, XLogP of -2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-[2-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]ethyl]imidazol-2-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 129117288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).