benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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

C59H62N11O12S2+ — CID 56616618

About benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 56616618) has the molecular formula C59H62N11O12S2+ and a molecular weight of 1181.34 g/mol. Its IUPAC name is benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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: 56616618
• Molecular Formula: C59H62N11O12S2+
• Molecular Weight: 1181.34 g/mol
• Exact Mass: 1180.40
• IUPAC Name: benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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(OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)NC2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)C(=O)C1=O
• InChI: InChI=1S/C59H61N11O12S2/c1-7-70(44-30-20-19-29-43(44)62-56(77)80-36-59(79-6,39-25-15-10-16-26-39)41-27-17-18-28-42(41)61-57(78)82-58(2,3)4)32-31-68(51(73)52(70)74)54(76)60-34-45(71)63-50-40(35-83-55-64-65-66-67(55)5)48(69-46(72)33-47(69)84-50)53(75)81-49(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-,60,61,62,63,71,76,77,78)/p+1/t47-,50?,59?,70?/m0/s1
• InChIKey: BNFMMQLSGXLMLZ-GXWXRLHXSA-O
• XLogP: 7.23
• TPSA: 271.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.34
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 56616618) is benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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(OC)(c2ccccc2)c2ccccc2NC(=O)OC(C)(C)C)CCN(C(=O)NCC(=O)NC2S[C@H]3CC(=O)N3C(C(=O)OC(c3ccccc3)c3ccccc3)=C2CSc2nnnn2C)C(=O)C1=O.

What is the InChIKey of benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 BNFMMQLSGXLMLZ-GXWXRLHXSA-O. The full InChI is InChI=1S/C59H61N11O12S2/c1-7-70(44-30-20-19-29-43(44)62-56(77)80-36-59(79-6,39-25-15-10-16-26-39)41-27-17-18-28-42(41)61-57(78)82-58(2,3)4)32-31-68(51(73)52(70)74)54(76)60-34-45(71)63-50-40(35-83-55-64-65-66-67(55)5)48(69-46(72)33-47(69)84-50)53(75)81-49(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-,60,61,62,63,71,76,77,78)/p+1/t47-,50?,59?,70?/m0/s1.

What are the key properties of benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 1181.34 g/mol, XLogP of 7.23, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-4-[[2-[[4-ethyl-4-[2-[[2-methoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-phenylethoxy]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 56616618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).