(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H18N4O3S — CID 70505776

IUPAC(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c(NC2C(=O)N3C(C(=O)O)C(C)(C)S[C@H]23)nc2ccccc21
InChIInChI=1S/C16H18N4O3S/c1-16(2)11(14(22)23)20-12(21)10(13(20)24-16)18-15-17-8-6-4-5-7-9(8)19(15)3/h4-7,10-11,13H,1-3H3,(H,17,18)(H,22,23)/t10?,11?,13-/m1/s1
InChIKeyZGUMOKTZEKRAJQ-GCZXYKMCSA-N
MW346.41 g/mol
LogP1.50
Rot. Bonds3

About (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70505776) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70505776
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c(NC2C(=O)N3C(C(=O)O)C(C)(C)S[C@H]23)nc2ccccc21
InChIInChI=1S/C16H18N4O3S/c1-16(2)11(14(22)23)20-12(21)10(13(20)24-16)18-15-17-8-6-4-5-7-9(8)19(15)3/h4-7,10-11,13H,1-3H3,(H,17,18)(H,22,23)/t10?,11?,13-/m1/s1
InChIKeyZGUMOKTZEKRAJQ-GCZXYKMCSA-N
XLogP1.50
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480408
(2R,5S,6S)-3,3-dimethyl-6-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 9150883
CID 6331345
CID 6331345
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R,6R)-6-[(S)-[1-(fluoromethyl)benzimidazol-2-yl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480369
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480361
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(methylideneamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6713928

Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70505776) is (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1c(NC2C(=O)N3C(C(=O)O)C(C)(C)S[C@H]23)nc2ccccc21.
What is the InChIKey of (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZGUMOKTZEKRAJQ-GCZXYKMCSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2)11(14(22)23)20-12(21)10(13(20)24-16)18-15-17-8-6-4-5-7-9(8)19(15)3/h4-7,10-11,13H,1-3H3,(H,17,18)(H,22,23)/t10?,11?,13-/m1/s1.
What are the key properties of (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70505776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).