tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C50H61ClN2O8S — CID 166665919

About tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665919) has the molecular formula C50H61ClN2O8S and a molecular weight of 885.56 g/mol. Its IUPAC name is tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665919
• Molecular Formula: C50H61ClN2O8S
• Molecular Weight: 885.56 g/mol
• Exact Mass: 884.38
• IUPAC Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCC/C=C/C(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)cc1
• InChI: InChI=1S/C50H61ClN2O8S/c1-49(2,3)61-48(55)38-17-25-47-45(29-38)52(33-50(34-60-47)26-9-10-37-28-40(51)18-24-44(37)50)32-39-16-23-43(39)46(54)11-7-6-8-27-62(56,57)53(30-35-12-19-41(58-4)20-13-35)31-36-14-21-42(59-5)22-15-36/h7,11-15,17-22,24-25,28-29,39,43,46,54H,6,8-10,16,23,26-27,30-34H2,1-5H3/b11-7+/t39-,43+,46?,50-/m0/s1
• InChIKey: NKMFGTVKLKQQGG-VHYOBSSQSA-N
• XLogP: 9.54
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.56
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665919) is tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)CCC/C=C/C(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)cc1.

What is the InChIKey of tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is NKMFGTVKLKQQGG-VHYOBSSQSA-N. The full InChI is InChI=1S/C50H61ClN2O8S/c1-49(2,3)61-48(55)38-17-25-47-45(29-38)52(33-50(34-60-47)26-9-10-37-28-40(51)18-24-44(37)50)32-39-16-23-43(39)46(54)11-7-6-8-27-62(56,57)53(30-35-12-19-41(58-4)20-13-35)31-36-14-21-42(59-5)22-15-36/h7,11-15,17-22,24-25,28-29,39,43,46,54H,6,8-10,16,23,26-27,30-34H2,1-5H3/b11-7+/t39-,43+,46?,50-/m0/s1.

What are the key properties of tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 885.56 g/mol, XLogP of 9.54, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5'-[[(1R,2R)-2-[(E)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhex-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).