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

C14H24N4O6S — CID 24855900

IUPAC(1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N[C@H]1CCCN(CCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H24N4O6S/c19-9-8-16-5-1-2-10(3-6-16)15-14(21)17-7-4-11-12(17)13(20)18(11)25(22,23)24/h10-12,19H,1-9H2,(H,15,21)(H,22,23,24)/t10-,11+,12-/m0/s1
InChIKeyXRYHCBABXWZODP-TUAOUCFPSA-N
MW376.44 g/mol
LogP-1.37
Rot. Bonds4

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

(1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855900) has the molecular formula C14H24N4O6S and a molecular weight of 376.44 g/mol. Its IUPAC name is (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855900
Molecular FormulaC14H24N4O6S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Name(1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N[C@H]1CCCN(CCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H24N4O6S/c19-9-8-16-5-1-2-10(3-6-16)15-14(21)17-7-4-11-12(17)13(20)18(11)25(22,23)24/h10-12,19H,1-9H2,(H,15,21)(H,22,23,24)/t10-,11+,12-/m0/s1
InChIKeyXRYHCBABXWZODP-TUAOUCFPSA-N
XLogP-1.37
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855900) is (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-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-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(N[C@H]1CCCN(CCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is XRYHCBABXWZODP-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H24N4O6S/c19-9-8-16-5-1-2-10(3-6-16)15-14(21)17-7-4-11-12(17)13(20)18(11)25(22,23)24/h10-12,19H,1-9H2,(H,15,21)(H,22,23,24)/t10-,11+,12-/m0/s1.
What are the key properties of (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 376.44 g/mol, XLogP of -1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[[(4S)-1-(2-hydroxyethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).