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

C49H57ClFN3O8S — CID 162473327

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

methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate (PubChem CID 162473327) has the molecular formula C49H57ClFN3O8S and a molecular weight of 902.53 g/mol. Its IUPAC name is methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
• PubChem CID: 162473327
• Molecular Formula: C49H57ClFN3O8S
• Molecular Weight: 902.53 g/mol
• Exact Mass: 901.35
• IUPAC Name: methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(n1)N(C[C@@H]1CC[C@H]1C(O)C1=C[C@H]([C@H](C)[C@@H](C)S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)C1)C[C@@]1(CCCc3c1ccc(Cl)c3F)CO2
• InChI: InChI=1S/C49H57ClFN3O8S/c1-30(31(2)63(57,58)54(25-32-8-13-37(59-3)14-9-32)26-33-10-15-38(60-4)16-11-33)35-23-36(24-35)46(55)39-17-12-34(39)27-53-28-49(22-6-7-40-41(49)18-19-42(50)45(40)51)29-62-44-21-20-43(48(56)61-5)52-47(44)53/h8-11,13-16,18-21,23,30-31,34-35,39,46,55H,6-7,12,17,22,24-29H2,1-5H3/t30-,31-,34+,35+,39-,46?,49+/m1/s1
• InChIKey: PSGRXTBXWPOPHR-YKMKJXPJSA-N
• XLogP: 8.54
• TPSA: 127.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.53
LogP ≤ 5	8.54
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 methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate?

The IUPAC name of methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate (CID 162473327) is methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate.

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

The canonical SMILES for methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate is COC(=O)c1ccc2c(n1)N(C[C@@H]1CC[C@H]1C(O)C1=C[C@H]([C@H](C)[C@@H](C)S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)C1)C[C@@]1(CCCc3c1ccc(Cl)c3F)CO2.

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

The InChIKey is PSGRXTBXWPOPHR-YKMKJXPJSA-N. The full InChI is InChI=1S/C49H57ClFN3O8S/c1-30(31(2)63(57,58)54(25-32-8-13-37(59-3)14-9-32)26-33-10-15-38(60-4)16-11-33)35-23-36(24-35)46(55)39-17-12-34(39)27-53-28-49(22-6-7-40-41(49)18-19-42(50)45(40)51)29-62-44-21-20-43(48(56)61-5)52-47(44)53/h8-11,13-16,18-21,23,30-31,34-35,39,46,55H,6-7,12,17,22,24-29H2,1-5H3/t30-,31-,34+,35+,39-,46?,49+/m1/s1.

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

methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate has a molecular weight of 902.53 g/mol, XLogP of 8.54, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5'-[[(1R,2R)-2-[[(3R)-3-[(2S,3R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]butan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chloro-8-fluorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate is sourced from PubChem (CID 162473327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).