benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H38N4O6S2 — CID 10417199

About benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10417199) has the molecular formula C36H38N4O6S2 and a molecular weight of 686.86 g/mol. Its IUPAC name is benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10417199
• Molecular Formula: C36H38N4O6S2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.22
• IUPAC Name: benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=C/C2CCCC2)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=CCSC23)cs1
• InChI: InChI=1S/C36H38N4O6S2/c1-36(2,3)46-35(44)39-34-37-26(21-48-34)25(20-22-12-10-11-13-22)30(41)38-28-31(42)40-27(18-19-47-32(28)40)33(43)45-29(23-14-6-4-7-15-23)24-16-8-5-9-17-24/h4-9,14-18,20-22,28-29,32H,10-13,19H2,1-3H3,(H,38,41)(H,37,39,44)/b25-20-
• InChIKey: LSJWSBHYCQQHCP-QQTULTPQSA-N
• XLogP: 6.68
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10417199) is benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=C/C2CCCC2)C(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=CCSC23)cs1.

What is the InChIKey of benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LSJWSBHYCQQHCP-QQTULTPQSA-N. The full InChI is InChI=1S/C36H38N4O6S2/c1-36(2,3)46-35(44)39-34-37-26(21-48-34)25(20-22-12-10-11-13-22)30(41)38-28-31(42)40-27(18-19-47-32(28)40)33(43)45-29(23-14-6-4-7-15-23)24-16-8-5-9-17-24/h4-9,14-18,20-22,28-29,32H,10-13,19H2,1-3H3,(H,38,41)(H,37,39,44)/b25-20-.

What are the key properties of benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 686.86 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10417199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).