methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C33H43ClN2O6S — CID 161134261

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 161134261) has the molecular formula C33H43ClN2O6S and a molecular weight of 631.24 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 161134261
• Molecular Formula: C33H43ClN2O6S
• Molecular Weight: 631.24 g/mol
• Exact Mass: 630.25
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](OC)[C@H]1CCC[C@H](S(N)(=O)=O)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C33H43ClN2O6S/c1-40-31(22-5-3-7-26(16-22)43(35,38)39)27-11-8-24(27)18-36-19-33(14-4-6-21-15-25(34)10-12-28(21)33)20-42-30-13-9-23(17-29(30)36)32(37)41-2/h9-10,12-13,15,17,22,24,26-27,31H,3-8,11,14,16,18-20H2,1-2H3,(H2,35,38,39)/t22-,24-,26-,27+,31+,33-/m0/s1
• InChIKey: IFXAJCULAFAEBX-LPLWXWEISA-N
• XLogP: 5.49
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.24
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 161134261) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](OC)[C@H]1CCC[C@H](S(N)(=O)=O)C1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is IFXAJCULAFAEBX-LPLWXWEISA-N. The full InChI is InChI=1S/C33H43ClN2O6S/c1-40-31(22-5-3-7-26(16-22)43(35,38)39)27-11-8-24(27)18-36-19-33(14-4-6-21-15-25(34)10-12-28(21)33)20-42-30-13-9-23(17-29(30)36)32(37)41-2/h9-10,12-13,15,17,22,24,26-27,31H,3-8,11,14,16,18-20H2,1-2H3,(H2,35,38,39)/t22-,24-,26-,27+,31+,33-/m0/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 631.24 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3S)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 161134261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).