tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C44H54ClN3O6S — CID 163952247

About tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 163952247) has the molecular formula C44H54ClN3O6S and a molecular weight of 788.45 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 163952247
• Molecular Formula: C44H54ClN3O6S
• Molecular Weight: 788.45 g/mol
• Exact Mass: 787.34
• IUPAC Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COc1ccc(CNS(=O)(=O)N2CC3(C=C([C@H](C)[C@@H]4CC[C@H]4CN4C[C@@]5(CCCc6cc(Cl)ccc65)COc5ccc(C(=O)OC(C)(C)C)cc54)C3)C2)cc1
• InChI: InChI=1S/C44H54ClN3O6S/c1-29(34-21-43(22-34)25-48(26-43)55(50,51)46-23-30-8-13-36(52-5)14-9-30)37-15-10-33(37)24-47-27-44(18-6-7-31-19-35(45)12-16-38(31)44)28-53-40-17-11-32(20-39(40)47)41(49)54-42(2,3)4/h8-9,11-14,16-17,19-21,29,33,37,46H,6-7,10,15,18,22-28H2,1-5H3/t29-,33-,37-,44-/m0/s1
• InChIKey: SAINWIAECFUJCS-HOIAKOTLSA-N
• XLogP: 8.11
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.45
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 163952247) is tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COc1ccc(CNS(=O)(=O)N2CC3(C=C([C@H](C)[C@@H]4CC[C@H]4CN4C[C@@]5(CCCc6cc(Cl)ccc65)COc5ccc(C(=O)OC(C)(C)C)cc54)C3)C2)cc1.

What is the InChIKey of tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is SAINWIAECFUJCS-HOIAKOTLSA-N. The full InChI is InChI=1S/C44H54ClN3O6S/c1-29(34-21-43(22-34)25-48(26-43)55(50,51)46-23-30-8-13-36(52-5)14-9-30)37-15-10-33(37)24-47-27-44(18-6-7-31-19-35(45)12-16-38(31)44)28-53-40-17-11-32(20-39(40)47)41(49)54-42(2,3)4/h8-9,11-14,16-17,19-21,29,33,37,46H,6-7,10,15,18,22-28H2,1-5H3/t29-,33-,37-,44-/m0/s1.

What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 788.45 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(1R)-1-[2-[(4-methoxyphenyl)methylsulfamoyl]-2-azaspiro[3.3]hept-6-en-6-yl]ethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 163952247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).