calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)

C32H38CaN4O6S2 — CID 102602517

IUPACcalcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)[O-].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C16H20N2O3S.Ca/c2*1-16(2)13(15(20)21)18-9-11(14(18)22-16)17-12(19)8-10-6-4-3-5-7-10;/h2*3-7,11,13-14H,8-9H2,1-2H3,(H,17,19)(H,20,21);/q;;+2/p-2/t2*11-,13+,14-;/m11./s1
InChIKeyVFAQEDNESSVTIO-LHLNAJCASA-L
MW678.89 g/mol
LogP-0.38
Rot. Bonds8

About calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)

calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate) (PubChem CID 102602517) has the molecular formula C32H38CaN4O6S2 and a molecular weight of 678.89 g/mol. Its IUPAC name is calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate).

Molecular Properties

Compound Namecalcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
PubChem CID102602517
Molecular FormulaC32H38CaN4O6S2
Molecular Weight678.89 g/mol
Exact Mass678.19
IUPAC Namecalcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)[O-].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)[O-].[Ca+2]
InChIInChI=1S/2C16H20N2O3S.Ca/c2*1-16(2)13(15(20)21)18-9-11(14(18)22-16)17-12(19)8-10-6-4-3-5-7-10;/h2*3-7,11,13-14H,8-9H2,1-2H3,(H,17,19)(H,20,21);/q;;+2/p-2/t2*11-,13+,14-;/m11./s1
InChIKeyVFAQEDNESSVTIO-LHLNAJCASA-L
XLogP-0.38
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.89
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 52946032
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
(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
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347816
potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
CID 23675162
sodium (2S,5R,6R)-6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23675206
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684645
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404

Frequently Asked Questions

What is the IUPAC name of calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)?
The IUPAC name of calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate) (CID 102602517) is calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate).
What is the SMILES notation for calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)?
The canonical SMILES for calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate) is CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)[O-].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)?
The InChIKey is VFAQEDNESSVTIO-LHLNAJCASA-L. The full InChI is InChI=1S/2C16H20N2O3S.Ca/c2*1-16(2)13(15(20)21)18-9-11(14(18)22-16)17-12(19)8-10-6-4-3-5-7-10;/h2*3-7,11,13-14H,8-9H2,1-2H3,(H,17,19)(H,20,21);/q;;+2/p-2/t2*11-,13+,14-;/m11./s1.
What are the key properties of calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)?
calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate) has a molecular weight of 678.89 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate) is sourced from PubChem (CID 102602517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).