6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C26H26N2O6S — CID 69291410

IUPAC6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(C(=O)O)(c3ccccc3)c3ccc4c(c3)CCC4)C(=O)N2C1C(=O)O
InChIInChI=1S/C26H26N2O6S/c1-25(2)19(22(30)31)28-20(29)18(21(28)35-25)27-23(32)26(24(33)34,16-9-4-3-5-10-16)17-12-11-14-7-6-8-15(14)13-17/h3-5,9-13,18-19,21H,6-8H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)
InChIKeyXWAAMIVBRDNNSW-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.18
Rot. Bonds6

About 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 69291410) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID69291410
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(C(=O)O)(c3ccccc3)c3ccc4c(c3)CCC4)C(=O)N2C1C(=O)O
InChIInChI=1S/C26H26N2O6S/c1-25(2)19(22(30)31)28-20(29)18(21(28)35-25)27-23(32)26(24(33)34,16-9-4-3-5-10-16)17-12-11-14-7-6-8-15(14)13-17/h3-5,9-13,18-19,21H,6-8H2,1-2H3,(H,27,32)(H,30,31)(H,33,34)
InChIKeyXWAAMIVBRDNNSW-UHFFFAOYSA-N
XLogP2.18
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 69291410) is 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(C(=O)O)(c3ccccc3)c3ccc4c(c3)CCC4)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XWAAMIVBRDNNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-25(2)19(22(30)31)28-20(29)18(21(28)35-25)27-23(32)26(24(33)34,16-9-4-3-5-10-16)17-12-11-14-7-6-8-15(14)13-17/h3-5,9-13,18-19,21H,6-8H2,1-2H3,(H,27,32)(H,30,31)(H,33,34).
What are the key properties of 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 494.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-carboxy-2-(2,3-dihydro-1H-inden-5-yl)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 69291410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).