(2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

C19H29ClN6O3S — CID 70455269

IUPAC(2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESCC1(C)SC2C(/N=C/N3CCC(Cn4ccnc4CN)CC3)C(=O)N2[C@H]1C(=O)O.Cl
InChIInChI=1S/C19H28N6O3S.ClH/c1-19(2)15(18(27)28)25-16(26)14(17(25)29-19)22-11-23-6-3-12(4-7-23)10-24-8-5-21-13(24)9-20;/h5,8,11-12,14-15,17H,3-4,6-7,9-10,20H2,1-2H3,(H,27,28);1H/b22-11+;/t14?,15-,17?;/m0./s1
InChIKeyOINIIYQZLXTJBF-AIIXIJEKSA-N
MW457.00 g/mol
LogP1.02
Rot. Bonds6

About (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride

(2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (PubChem CID 70455269) has the molecular formula C19H29ClN6O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
PubChem CID70455269
Molecular FormulaC19H29ClN6O3S
Molecular Weight457.00 g/mol
Exact Mass456.17
IUPAC Name(2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
SMILESCC1(C)SC2C(/N=C/N3CCC(Cn4ccnc4CN)CC3)C(=O)N2[C@H]1C(=O)O.Cl
InChIInChI=1S/C19H28N6O3S.ClH/c1-19(2)15(18(27)28)25-16(26)14(17(25)29-19)22-11-23-6-3-12(4-7-23)10-24-8-5-21-13(24)9-20;/h5,8,11-12,14-15,17H,3-4,6-7,9-10,20H2,1-2H3,(H,27,28);1H/b22-11+;/t14?,15-,17?;/m0./s1
InChIKeyOINIIYQZLXTJBF-AIIXIJEKSA-N
XLogP1.02
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride (CID 70455269) is (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is CC1(C)SC2C(/N=C/N3CCC(Cn4ccnc4CN)CC3)C(=O)N2[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
The InChIKey is OINIIYQZLXTJBF-AIIXIJEKSA-N. The full InChI is InChI=1S/C19H28N6O3S.ClH/c1-19(2)15(18(27)28)25-16(26)14(17(25)29-19)22-11-23-6-3-12(4-7-23)10-24-8-5-21-13(24)9-20;/h5,8,11-12,14-15,17H,3-4,6-7,9-10,20H2,1-2H3,(H,27,28);1H/b22-11+;/t14?,15-,17?;/m0./s1.
What are the key properties of (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride?
(2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-[[2-(aminomethyl)imidazol-1-yl]methyl]piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70455269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).