benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C60H62N11O13S2+ — CID 88720638

About benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88720638) has the molecular formula C60H62N11O13S2+ and a molecular weight of 1209.35 g/mol. Its IUPAC name is benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88720638
• Molecular Formula: C60H62N11O13S2+
• Molecular Weight: 1209.35 g/mol
• Exact Mass: 1208.40
• IUPAC Name: benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC[N+]1(c2ccccc2NC(=O)OCC(C(=O)OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)N[C@H]2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)C(=O)C1=O
• InChI: InChI=1S/C60H61N11O13S2/c1-7-71(44-30-20-19-29-43(44)63-57(79)82-36-60(54(77)81-6,39-25-15-10-16-26-39)41-27-17-18-28-42(41)62-58(80)84-59(2,3)4)32-31-69(51(74)52(71)75)55(78)61-34-45(72)64-50-40(35-85-56-65-66-67-68(56)5)48(70-46(73)33-47(70)86-50)53(76)83-49(37-21-11-8-12-22-37)38-23-13-9-14-24-38/h8-30,47,49-50H,7,31-36H2,1-6H3,(H3-,61,62,63,64,72,78,79,80)/p+1/t47-,50-,60?,71?/m0/s1
• InChIKey: MNLPDPJOVNYTRR-ULAVLLJHSA-O
• XLogP: 6.80
• TPSA: 288.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.35
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88720638) is benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC[N+]1(c2ccccc2NC(=O)OCC(C(=O)OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)N[C@H]2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)C(=O)C1=O.

What is the InChIKey of benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MNLPDPJOVNYTRR-ULAVLLJHSA-O. The full InChI is InChI=1S/C60H61N11O13S2/c1-7-71(44-30-20-19-29-43(44)63-57(79)82-36-60(54(77)81-6,39-25-15-10-16-26-39)41-27-17-18-28-42(41)62-58(80)84-59(2,3)4)32-31-69(51(74)52(71)75)55(78)61-34-45(72)64-50-40(35-85-56-65-66-67-68(56)5)48(70-46(73)33-47(70)86-50)53(76)83-49(37-21-11-8-12-22-37)38-23-13-9-14-24-38/h8-30,47,49-50H,7,31-36H2,1-6H3,(H3-,61,62,63,64,72,78,79,80)/p+1/t47-,50-,60?,71?/m0/s1.

What are the key properties of benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1209.35 g/mol, XLogP of 6.80, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (4S,6S)-4-[[2-[[4-ethyl-4-[2-[[3-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxo-2-phenylpropoxy]carbonylamino]phenyl]-2,3-dioxopiperazin-4-ium-1-carbonyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).