(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H20Cl3N3O6S — CID 70435139

IUPAC(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC/C=C/C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C16H20Cl3N3O6S/c1-4-5-7(20-14(27)28-6-16(17,18)19)10(23)21-8-11(24)22-9(13(25)26)15(2,3)29-12(8)22/h4-5,7-9,12H,6H2,1-3H3,(H,20,27)(H,21,23)(H,25,26)/b5-4+/t7?,8-,9-,12+/m0/s1
InChIKeyXTDXXABVMONPEY-MWKOHHEYSA-N
MW488.78 g/mol
LogP1.66
Rot. Bonds6

About (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70435139) has the molecular formula C16H20Cl3N3O6S and a molecular weight of 488.78 g/mol. Its IUPAC name is (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70435139
Molecular FormulaC16H20Cl3N3O6S
Molecular Weight488.78 g/mol
Exact Mass487.01
IUPAC Name(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC/C=C/C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C16H20Cl3N3O6S/c1-4-5-7(20-14(27)28-6-16(17,18)19)10(23)21-8-11(24)22-9(13(25)26)15(2,3)29-12(8)22/h4-5,7-9,12H,6H2,1-3H3,(H,20,27)(H,21,23)(H,25,26)/b5-4+/t7?,8-,9-,12+/m0/s1
InChIKeyXTDXXABVMONPEY-MWKOHHEYSA-N
XLogP1.66
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.78
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88661785
(2R,5R,6R)-6-[[(2R)-2-ethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7281076
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22797733
(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
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(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
(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88828750
(2S,5R,6R)-6-[[2-[2-(diaminomethylideneamino)propanoylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22791886
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70435139) is (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C/C=C/C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XTDXXABVMONPEY-MWKOHHEYSA-N. The full InChI is InChI=1S/C16H20Cl3N3O6S/c1-4-5-7(20-14(27)28-6-16(17,18)19)10(23)21-8-11(24)22-9(13(25)26)15(2,3)29-12(8)22/h4-5,7-9,12H,6H2,1-3H3,(H,20,27)(H,21,23)(H,25,26)/b5-4+/t7?,8-,9-,12+/m0/s1.
What are the key properties of (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 488.78 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70435139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).