benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate

C43H53N7O10S — CID 141462910

About benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate

benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate (PubChem CID 141462910) has the molecular formula C43H53N7O10S and a molecular weight of 860.00 g/mol. Its IUPAC name is benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
• PubChem CID: 141462910
• Molecular Formula: C43H53N7O10S
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.36
• IUPAC Name: benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCC1C[C@H](C[C@H]2NC(=O)[C@H]2NC(=O)/C(=N\OC2(C(=O)OC(c3ccccc3)c3ccccc3)CCCC2)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)N1
• InChI: InChI=1S/C43H53N7O10S/c1-41(2,3)58-39(55)44-23-28-21-27(34(51)45-28)22-29-31(35(52)46-29)48-36(53)32(30-24-61-38(47-30)49-40(56)59-42(4,5)6)50-60-43(19-13-14-20-43)37(54)57-33(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,24,27-29,31,33H,13-14,19-23H2,1-6H3,(H,44,55)(H,45,51)(H,46,52)(H,48,53)(H,47,49,56)/b50-32-/t27-,28?,29-,31+/m1/s1
• InChIKey: GDQLFEJPHUMDQB-PMAJFGQGSA-N
• XLogP: 5.26
• TPSA: 224.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate?

The IUPAC name of benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate (CID 141462910) is benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate.

What is the SMILES notation for benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate?

The canonical SMILES for benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate is CC(C)(C)OC(=O)NCC1C[C@H](C[C@H]2NC(=O)[C@H]2NC(=O)/C(=N\OC2(C(=O)OC(c3ccccc3)c3ccccc3)CCCC2)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)N1.

What is the InChIKey of benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate?

The InChIKey is GDQLFEJPHUMDQB-PMAJFGQGSA-N. The full InChI is InChI=1S/C43H53N7O10S/c1-41(2,3)58-39(55)44-23-28-21-27(34(51)45-28)22-29-31(35(52)46-29)48-36(53)32(30-24-61-38(47-30)49-40(56)59-42(4,5)6)50-60-43(19-13-14-20-43)37(54)57-33(25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,24,27-29,31,33H,13-14,19-23H2,1-6H3,(H,44,55)(H,45,51)(H,46,52)(H,48,53)(H,47,49,56)/b50-32-/t27-,28?,29-,31+/m1/s1.

What are the key properties of benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate?

benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate has a molecular weight of 860.00 g/mol, XLogP of 5.26, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[(3R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 141462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).