(4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid

C50H57ClFN3O9S — CID 162473381

About (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid

(4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid (PubChem CID 162473381) has the molecular formula C50H57ClFN3O9S and a molecular weight of 930.54 g/mol. Its IUPAC name is (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid
• PubChem CID: 162473381
• Molecular Formula: C50H57ClFN3O9S
• Molecular Weight: 930.54 g/mol
• Exact Mass: 929.35
• IUPAC Name: (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C(C(OC(C)=O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5c4ccc(Cl)c5F)COc4ccc(C(=O)O)nc43)C2)cc1
• InChI: InChI=1S/C50H57ClFN3O9S/c1-30(31(2)65(59,60)55(25-33-8-13-38(61-4)14-9-33)26-34-10-15-39(62-5)16-11-34)36-23-37(24-36)47(64-32(3)56)40-17-12-35(40)27-54-28-50(22-6-7-41-42(50)18-19-43(51)46(41)52)29-63-45-21-20-44(49(57)58)53-48(45)54/h8-11,13-16,18-21,23,30-31,35-36,40,47H,6-7,12,17,22,24-29H2,1-5H3,(H,57,58)/t30-,31-,35+,36+,40-,47?,50+/m1/s1
• InChIKey: ROXYBUWSUJEWLD-KBBPQYAZSA-N
• XLogP: 9.02
• TPSA: 144.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.54
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid?

The IUPAC name of (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid (CID 162473381) is (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid.

What is the SMILES notation for (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid?

The canonical SMILES for (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)[C@H]2C=C(C(OC(C)=O)[C@@H]3CC[C@H]3CN3C[C@@]4(CCCc5c4ccc(Cl)c5F)COc4ccc(C(=O)O)nc43)C2)cc1.

What is the InChIKey of (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid?

The InChIKey is ROXYBUWSUJEWLD-KBBPQYAZSA-N. The full InChI is InChI=1S/C50H57ClFN3O9S/c1-30(31(2)65(59,60)55(25-33-8-13-38(61-4)14-9-33)26-34-10-15-39(62-5)16-11-34)36-23-37(24-36)47(64-32(3)56)40-17-12-35(40)27-54-28-50(22-6-7-41-42(50)18-19-43(51)46(41)52)29-63-45-21-20-44(49(57)58)53-48(45)54/h8-11,13-16,18-21,23,30-31,35-36,40,47H,6-7,12,17,22,24-29H2,1-5H3,(H,57,58)/t30-,31-,35+,36+,40-,47?,50+/m1/s1.

What are the key properties of (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid?

(4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid has a molecular weight of 930.54 g/mol, XLogP of 9.02, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5'-[[(1R,2R)-2-[acetyloxy-[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]methyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylic acid is sourced from PubChem (CID 162473381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).