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

C14H24N4O5S — CID 59142688

IUPAC(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCN1CCCCC(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C14H24N4O5S/c1-16-7-3-2-4-10(5-8-16)15-14(20)17-9-6-11-12(17)13(19)18(11)24(21,22)23/h10-12H,2-9H2,1H3,(H,15,20)(H,21,22,23)/t10?,11-,12+/m1/s1
InChIKeyZGAPEABXOCZUAJ-SAIIYOCFSA-N
MW360.44 g/mol
LogP-0.34
Rot. Bonds2

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

(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 59142688) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID59142688
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC Name(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCN1CCCCC(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C14H24N4O5S/c1-16-7-3-2-4-10(5-8-16)15-14(20)17-9-6-11-12(17)13(19)18(11)24(21,22)23/h10-12H,2-9H2,1H3,(H,15,20)(H,21,22,23)/t10?,11-,12+/m1/s1
InChIKeyZGAPEABXOCZUAJ-SAIIYOCFSA-N
XLogP-0.34
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-0.34
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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Related Compounds

(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 71102545
(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 71102552
(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 89276637
(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997719
sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173071027
sodium;hydride;(1S,5R)-2-[(1-methyltetrazol-5-yl)methylcarbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 173245783
N-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 18723341
CID 67121309
CID 67121309
(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 100925838
(1S,5R)-2-(carboxyamino)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 22880225
N-cyclohexyl-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 127710002
(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121405

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 59142688) is (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is CN1CCCCC(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1.
What is the InChIKey of (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is ZGAPEABXOCZUAJ-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H24N4O5S/c1-16-7-3-2-4-10(5-8-16)15-14(20)17-9-6-11-12(17)13(19)18(11)24(21,22)23/h10-12H,2-9H2,1H3,(H,15,20)(H,21,22,23)/t10?,11-,12+/m1/s1.
What are the key properties of (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 360.44 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 59142688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).