[amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride

C28H34ClN7O5S4 — CID 10699996

About [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride

[amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride (PubChem CID 10699996) has the molecular formula C28H34ClN7O5S4 and a molecular weight of 712.35 g/mol. Its IUPAC name is [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

• Compound Name: [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride
• PubChem CID: 10699996
• Molecular Formula: C28H34ClN7O5S4
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.12
• IUPAC Name: [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride
• SMILES: COc1ccc(COC(=O)C2=C(Sc3ccccc3CSC(N)=[NH2+])CS[C@@H]3[C@H](NC(=O)CSCCN=C(N)N)C(=O)N23)cc1.[Cl-]
• InChI: InChI=1S/C28H33N7O5S4.ClH/c1-39-18-8-6-16(7-9-18)12-40-26(38)23-20(44-19-5-3-2-4-17(19)13-43-28(31)32)14-42-25-22(24(37)35(23)25)34-21(36)15-41-11-10-33-27(29)30;/h2-9,22,25H,10-15H2,1H3,(H3,31,32)(H,34,36)(H4,29,30,33);1H/t22-,25-;/m1./s1
• InChIKey: RMANHLYYZORYKY-DYNCTKRQSA-N
• XLogP: -2.54
• TPSA: 200.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride?

The IUPAC name of [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride (CID 10699996) is [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride.

What is the SMILES notation for [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride?

The canonical SMILES for [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride is COc1ccc(COC(=O)C2=C(Sc3ccccc3CSC(N)=[NH2+])CS[C@@H]3[C@H](NC(=O)CSCCN=C(N)N)C(=O)N23)cc1.[Cl-].

What is the InChIKey of [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride?

The InChIKey is RMANHLYYZORYKY-DYNCTKRQSA-N. The full InChI is InChI=1S/C28H33N7O5S4.ClH/c1-39-18-8-6-16(7-9-18)12-40-26(38)23-20(44-19-5-3-2-4-17(19)13-43-28(31)32)14-42-25-22(24(37)35(23)25)34-21(36)15-41-11-10-33-27(29)30;/h2-9,22,25H,10-15H2,1H3,(H3,31,32)(H,34,36)(H4,29,30,33);1H/t22-,25-;/m1./s1.

What are the key properties of [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride?

[amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride has a molecular weight of 712.35 g/mol, XLogP of -2.54, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[[2-[[(6R,7R)-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]phenyl]methylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 10699996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).