(1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C12H18N4O6S — CID 24855931

IUPAC(1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C1NCCCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C12H18N4O6S/c17-10-7(3-1-2-5-13-10)14-12(19)15-6-4-8-9(15)11(18)16(8)23(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,19)(H,20,21,22)/t7-,8+,9-/m0/s1
InChIKeyDMRVZRWETOHYEP-YIZRAAEISA-N
MW346.37 g/mol
LogP-1.55
Rot. Bonds2

About (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855931) has the molecular formula C12H18N4O6S and a molecular weight of 346.37 g/mol. Its IUPAC name is (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855931
Molecular FormulaC12H18N4O6S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name(1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C1NCCCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C12H18N4O6S/c17-10-7(3-1-2-5-13-10)14-12(19)15-6-4-8-9(15)11(18)16(8)23(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,19)(H,20,21,22)/t7-,8+,9-/m0/s1
InChIKeyDMRVZRWETOHYEP-YIZRAAEISA-N
XLogP-1.55
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

MK 8712
CID 24855866
(1S,5R)-2-((S)-azepan-4-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24763066
(1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855867
(1S,5R)-2-((R)-1,4-oxazepan-6-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855897
(1S,5R)-2-({[(4S)-1-(2-Hydroxyethyl)azepan-4-yl]amino}carbonyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855900
(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855902
(1S,5R)-2-[({(4S)-1-[2-(Dimethylamino)ethyl]azepan-4-yl}amino)carbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855932
(2S,5R)-N-[(4S)-Azepan-4-yl]-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 44183767
[(2S,5R)-2-[[(4R)-azepan-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183768
(1S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 9818437
(1S,5R)-2-((S)-azepan-3-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855868
(1S,5R)-2-((S)-1,4-oxazepan-6-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 24855898

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855931) is (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C1NCCCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is DMRVZRWETOHYEP-YIZRAAEISA-N. The full InChI is InChI=1S/C12H18N4O6S/c17-10-7(3-1-2-5-13-10)14-12(19)15-6-4-8-9(15)11(18)16(8)23(20,21)22/h7-9H,1-6H2,(H,13,17)(H,14,19)(H,20,21,22)/t7-,8+,9-/m0/s1.
What are the key properties of (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 346.37 g/mol, XLogP of -1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-oxo-2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).