Tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C₅₃H₆₅ClN₂O₈S — CID 168858389

About Tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 168858389) has the molecular formula C₅₃H₆₅ClN₂O₈S and a molecular weight of 925.63 g/mol. Its IUPAC name is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 168858389
• Molecular Formula: C₅₃H₆₅ClN₂O₈S
• Molecular Weight: 925.63 g/mol
• Exact Mass: 924.42
• IUPAC Name: tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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)CC(C)(C)[C@@H]2C=C([C@H](O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc(C(=O)OC(C)(C)C)cc43)C2)cc1
• InChI: InChI=1S/C53H65ClN2O8S/c1-51(2,3)64-50(58)38-15-23-48-47(28-38)55(32-53(33-63-48)24-8-9-37-27-42(54)16-22-46(37)53)31-39-14-21-45(39)49(57)40-25-41(26-40)52(4,5)34-65(59,60)56(29-35-10-17-43(61-6)18-11-35)30-36-12-19-44(62-7)20-13-36/h10-13,15-20,22-23,25,27-28,39,41,45,49,57H,8-9,14,21,24,26,29-34H2,1-7H3/t39-,41+,45+,49-,53-/m0/s1
• InChIKey: SYZPRMHKDCZVIT-XUYPOAJHSA-N
• XLogP: 10.18
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.63
LogP ≤ 5	10.18
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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 168858389) is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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)CC(C)(C)[C@@H]2C=C([C@H](O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5cc(Cl)ccc54)COc4ccc(C(=O)OC(C)(C)C)cc43)C2)cc1.

What is the InChIKey of Tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is SYZPRMHKDCZVIT-XUYPOAJHSA-N. The full InChI is InChI=1S/C53H65ClN2O8S/c1-51(2,3)64-50(58)38-15-23-48-47(28-38)55(32-53(33-63-48)24-8-9-37-27-42(54)16-22-46(37)53)31-39-14-21-45(39)49(57)40-25-41(26-40)52(4,5)34-65(59,60)56(29-35-10-17-43(61-6)18-11-35)30-36-12-19-44(62-7)20-13-36/h10-13,15-20,22-23,25,27-28,39,41,45,49,57H,8-9,14,21,24,26,29-34H2,1-7H3/t39-,41+,45+,49-,53-/m0/s1.

What are the key properties of Tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 925.63 g/mol, XLogP of 10.18, 15 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-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 168858389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168858389 — identifiers, structure, computed properties (public domain)

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