tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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 168858393

About tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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 168858393) 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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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: 168858393
• 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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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: CC[C@H](CS(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)[C@@H]1C=C([C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)C1
• InChI: InChI=1S/C53H65ClN2O8S/c1-7-37(32-65(59,60)56(29-35-10-17-44(61-5)18-11-35)30-36-12-19-45(62-6)20-13-36)41-25-42(26-41)50(57)46-21-14-40(46)31-55-33-53(24-8-9-38-27-43(54)16-22-47(38)53)34-63-49-23-15-39(28-48(49)55)51(58)64-52(2,3)4/h10-13,15-20,22-23,25,27-28,37,40-41,46,50,57H,7-9,14,21,24,26,29-34H2,1-6H3/t37-,40+,41-,46-,50+,53+/m1/s1
• InChIKey: CSRUULACCUKVKJ-ZAENUCQLSA-N
• XLogP: 10.18
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• 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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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 168858393) is tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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 CC[C@H](CS(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)[C@@H]1C=C([C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)OC(C)(C)C)cc32)C1.

What is the InChIKey of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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 CSRUULACCUKVKJ-ZAENUCQLSA-N. The full InChI is InChI=1S/C53H65ClN2O8S/c1-7-37(32-65(59,60)56(29-35-10-17-44(61-5)18-11-35)30-36-12-19-45(62-6)20-13-36)41-25-42(26-41)50(57)46-21-14-40(46)31-55-33-53(24-8-9-38-27-43(54)16-22-47(38)53)34-63-49-23-15-39(28-48(49)55)51(58)64-52(2,3)4/h10-13,15-20,22-23,25,27-28,37,40-41,46,50,57H,7-9,14,21,24,26,29-34H2,1-6H3/t37-,40+,41-,46-,50+,53+/m1/s1.

What are the key properties of tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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, 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-[(R)-[(3S)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-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 168858393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).