benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C42H45N7O11S — CID 131713650

About benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131713650) has the molecular formula C42H45N7O11S and a molecular weight of 855.93 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131713650
• Molecular Formula: C42H45N7O11S
• Molecular Weight: 855.93 g/mol
• Exact Mass: 855.29
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(N)=O)CS[C@H]23)c2ccc(C(=O)OC(C)(C)C)cc2N)C(=O)C1=O
• InChI: InChI=1S/C42H45N7O11S/c1-5-47-18-19-48(36(53)35(47)52)41(57)46-29(27-17-16-25(20-28(27)43)38(54)60-42(2,3)4)33(50)45-30-34(51)49-31(26(21-58-40(44)56)22-61-37(30)49)39(55)59-32(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,20,29-30,32,37H,5,18-19,21-22,43H2,1-4H3,(H2,44,56)(H,45,50)(H,46,57)/t29-,30+,37+/m0/s1
• InChIKey: CXTDYFSFFVLAMY-NPYCNQADSA-N
• XLogP: 2.75
• TPSA: 250.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.93
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131713650) is benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(COC(N)=O)CS[C@H]23)c2ccc(C(=O)OC(C)(C)C)cc2N)C(=O)C1=O.

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CXTDYFSFFVLAMY-NPYCNQADSA-N. The full InChI is InChI=1S/C42H45N7O11S/c1-5-47-18-19-48(36(53)35(47)52)41(57)46-29(27-17-16-25(20-28(27)43)38(54)60-42(2,3)4)33(50)45-30-34(51)49-31(26(21-58-40(44)56)22-61-37(30)49)39(55)59-32(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-17,20,29-30,32,37H,5,18-19,21-22,43H2,1-4H3,(H2,44,56)(H,45,50)(H,46,57)/t29-,30+,37+/m0/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 855.93 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2S)-2-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131713650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).