benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H34N2O9S2 — CID 10326672

About benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10326672) has the molecular formula C30H34N2O9S2 and a molecular weight of 630.74 g/mol. Its IUPAC name is benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 10326672
• Molecular Formula: C30H34N2O9S2
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.17
• IUPAC Name: benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CO[C@H]1C(=O)N2C(C(=O)SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CS(=O)(=O)[C@H]12
• InChI: InChI=1S/C30H34N2O9S2/c1-18-17-43(37,38)26-24(39-5)25(33)32(26)22(18)28(35)42-16-21(31-29(36)41-30(2,3)4)27(34)40-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21,23-24,26H,16-17H2,1-5H3,(H,31,36)/t21-,24-,26+/m0/s1
• InChIKey: AHWZDRQAERDPKM-PMWMKWCKSA-N
• XLogP: 3.36
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10326672) is benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CO[C@H]1C(=O)N2C(C(=O)SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CS(=O)(=O)[C@H]12.

What is the InChIKey of benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is AHWZDRQAERDPKM-PMWMKWCKSA-N. The full InChI is InChI=1S/C30H34N2O9S2/c1-18-17-43(37,38)26-24(39-5)25(33)32(26)22(18)28(35)42-16-21(31-29(36)41-30(2,3)4)27(34)40-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,21,23-24,26H,16-17H2,1-5H3,(H,31,36)/t21-,24-,26+/m0/s1.

What are the key properties of benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 630.74 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R)-3-[(6R,7S)-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10326672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).