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

C51H63ClN2O8S — CID 162456132

About tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 162456132) has the molecular formula C51H63ClN2O8S and a molecular weight of 899.59 g/mol. Its IUPAC name is tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 162456132
• Molecular Formula: C51H63ClN2O8S
• Molecular Weight: 899.59 g/mol
• Exact Mass: 898.40
• IUPAC Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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)[C@@H](C)CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)cc1
• InChI: InChI=1S/C51H63ClN2O8S/c1-35(63(57,58)54(30-36-13-20-42(59-5)21-14-36)31-37-15-22-43(60-6)23-16-37)10-7-8-12-47(55)44-24-17-40(44)32-53-33-51(27-9-11-38-28-41(52)19-25-45(38)51)34-61-48-26-18-39(29-46(48)53)49(56)62-50(2,3)4/h8,12-16,18-23,25-26,28-29,35,40,44,47,55H,7,9-11,17,24,27,30-34H2,1-6H3/b12-8+/t35-,40-,44+,47-,51-/m0/s1
• InChIKey: RWDBJUWWFXVVSQ-JWOMSHODSA-N
• XLogP: 9.93
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.59
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 162456132) is tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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)[C@@H](C)CC/C=C/[C@H](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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is RWDBJUWWFXVVSQ-JWOMSHODSA-N. The full InChI is InChI=1S/C51H63ClN2O8S/c1-35(63(57,58)54(30-36-13-20-42(59-5)21-14-36)31-37-15-22-43(60-6)23-16-37)10-7-8-12-47(55)44-24-17-40(44)32-53-33-51(27-9-11-38-28-41(52)19-25-45(38)51)34-61-48-26-18-39(29-46(48)53)49(56)62-50(2,3)4/h8,12-16,18-23,25-26,28-29,35,40,44,47,55H,7,9-11,17,24,27,30-34H2,1-6H3/b12-8+/t35-,40-,44+,47-,51-/m0/s1.

What are the key properties of tert-butyl (4S)-5'-[[(1R,2R)-2-[(E,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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 899.59 g/mol, XLogP of 9.93, 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,1S,6S)-6-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-1-hydroxyhept-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 162456132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).