tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C54H66ClFN2O8S — CID 162473200

About tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 162473200) has the molecular formula C54H66ClFN2O8S and a molecular weight of 957.65 g/mol. Its IUPAC name is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[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-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 162473200
• Molecular Formula: C54H66ClFN2O8S
• Molecular Weight: 957.65 g/mol
• Exact Mass: 956.42
• IUPAC Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[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)[C@@H](C)C2C=C([C@H](OC)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5c4ccc(Cl)c5F)COc4ccc(C(=O)OC(C)(C)C)cc43)C2)cc1
• InChI: InChI=1S/C54H66ClFN2O8S/c1-34(35(2)67(60,61)58(29-36-11-17-42(62-6)18-12-36)30-37-13-19-43(63-7)20-14-37)40-26-41(27-40)51(64-8)44-21-15-39(44)31-57-32-54(25-9-10-45-46(54)22-23-47(55)50(45)56)33-65-49-24-16-38(28-48(49)57)52(59)66-53(3,4)5/h11-14,16-20,22-24,26,28,34-35,39-40,44,51H,9-10,15,21,25,27,29-33H2,1-8H3/t34-,35-,39+,40?,44-,51+,54+/m1/s1
• InChIKey: LFLUPQPRHBETLB-DTKNAIROSA-N
• XLogP: 10.97
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.65
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
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-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[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-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 162473200) is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[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-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[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-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[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)[C@@H](C)C2C=C([C@H](OC)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5c4ccc(Cl)c5F)COc4ccc(C(=O)OC(C)(C)C)cc43)C2)cc1.

What is the InChIKey of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is LFLUPQPRHBETLB-DTKNAIROSA-N. The full InChI is InChI=1S/C54H66ClFN2O8S/c1-34(35(2)67(60,61)58(29-36-11-17-42(62-6)18-12-36)30-37-13-19-43(63-7)20-14-37)40-26-41(27-40)51(64-8)44-21-15-39(44)31-57-32-54(25-9-10-45-46(54)22-23-47(55)50(45)56)33-65-49-24-16-38(28-48(49)57)52(59)66-53(3,4)5/h11-14,16-20,22-24,26,28,34-35,39-40,44,51H,9-10,15,21,25,27,29-33H2,1-8H3/t34-,35-,39+,40?,44-,51+,54+/m1/s1.

What are the key properties of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 957.65 g/mol, XLogP of 10.97, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-methoxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 162473200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).