(1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C13H22N4O5S — CID 24855899

IUPAC(1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C13H22N4O5S/c1-15-6-2-3-9(4-7-15)14-13(19)16-8-5-10-11(16)12(18)17(10)23(20,21)22/h9-11H,2-8H2,1H3,(H,14,19)(H,20,21,22)/t9-,10+,11-/m0/s1
InChIKeyJOWGTMXDVNCZKJ-AXFHLTTASA-N
MW346.41 g/mol
LogP-0.73
Rot. Bonds2

About (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855899) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855899
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name(1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C13H22N4O5S/c1-15-6-2-3-9(4-7-15)14-13(19)16-8-5-10-11(16)12(18)17(10)23(20,21)22/h9-11H,2-8H2,1H3,(H,14,19)(H,20,21,22)/t9-,10+,11-/m0/s1
InChIKeyJOWGTMXDVNCZKJ-AXFHLTTASA-N
XLogP-0.73
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855899) is (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is CN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1.
What is the InChIKey of (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is JOWGTMXDVNCZKJ-AXFHLTTASA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-15-6-2-3-9(4-7-15)14-13(19)16-8-5-10-11(16)12(18)17(10)23(20,21)22/h9-11H,2-8H2,1H3,(H,14,19)(H,20,21,22)/t9-,10+,11-/m0/s1.
What are the key properties of (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 346.41 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[[(4S)-1-methylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).