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

C33H43ClN2O6S — CID 161134260

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyIFXAJCULAFAEBX-NTPMPIAESA-N
MW631.24 g/mol
LogP5.49
Rot. Bonds7

About Methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-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,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 161134260) 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,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

Compound NameMethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
PubChem CID161134260
Molecular FormulaC33H43ClN2O6S
Molecular Weight631.24 g/mol
Exact Mass630.25
IUPAC Namemethyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyIFXAJCULAFAEBX-NTPMPIAESA-N
XLogP5.49
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.24
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of Methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-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,3R)-3-sulfamoylcyclohexyl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 161134260) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[(1S,3R)-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,3R)-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,3R)-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,3R)-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-NTPMPIAESA-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,3R)-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,3R)-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,3R)-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 161134260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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