benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate

C39H42N11O7S2+ — CID 118380097

About benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate

benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate (PubChem CID 118380097) has the molecular formula C39H42N11O7S2+ and a molecular weight of 840.97 g/mol. Its IUPAC name is benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
• PubChem CID: 118380097
• Molecular Formula: C39H42N11O7S2+
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.27
• IUPAC Name: benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C(=O)OC(c3ccccc3)c3ccccc3)CC2)C(=O)N[C@@H]2C(=O)N[C@@H]2Cn2ncc(CSC3Cn4cnc[n+]4C3)n2)cs1
• InChI: InChI=1S/C39H41N11O7S2/c1-38(2,3)56-37(54)45-36-43-29(21-59-36)31(47-57-39(14-15-39)35(53)55-32(24-10-6-4-7-11-24)25-12-8-5-9-13-25)34(52)44-30-28(42-33(30)51)19-50-41-16-26(46-50)20-58-27-17-48-22-40-23-49(48)18-27/h4-13,16,21-23,27-28,30,32H,14-15,17-20H2,1-3H3,(H2-,42,43,44,45,51,52,54)/p+1/b47-31+/t28-,30+/m1/s1
• InChIKey: REJGNOSIWXGXQS-QSGXVMGFSA-O
• XLogP: 3.15
• TPSA: 209.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

The IUPAC name of benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate (CID 118380097) is benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate.

What is the SMILES notation for benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

The canonical SMILES for benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C(=O)OC(c3ccccc3)c3ccccc3)CC2)C(=O)N[C@@H]2C(=O)N[C@@H]2Cn2ncc(CSC3Cn4cnc[n+]4C3)n2)cs1.

What is the InChIKey of benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

The InChIKey is REJGNOSIWXGXQS-QSGXVMGFSA-O. The full InChI is InChI=1S/C39H41N11O7S2/c1-38(2,3)56-37(54)45-36-43-29(21-59-36)31(47-57-39(14-15-39)35(53)55-32(24-10-6-4-7-11-24)25-12-8-5-9-13-25)34(52)44-30-28(42-33(30)51)19-50-41-16-26(46-50)20-58-27-17-48-22-40-23-49(48)18-27/h4-13,16,21-23,27-28,30,32H,14-15,17-20H2,1-3H3,(H2-,42,43,44,45,51,52,54)/p+1/b47-31+/t28-,30+/m1/s1.

What are the key properties of benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate?

benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate has a molecular weight of 840.97 g/mol, XLogP of 3.15, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 118380097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).