(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C34H43ClN2O6S — CID 159897266

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 159897266) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 159897266
• Molecular Formula: C34H43ClN2O6S
• Molecular Weight: 643.25 g/mol
• Exact Mass: 642.25
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: NS(=O)(=O)[C@H]1CCCC[C@@H]1C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H43ClN2O6S/c35-26-12-14-28-23(17-26)7-4-16-34(28)20-37(29-18-24(33(39)40)11-15-31(29)43-21-34)19-25-10-13-27(25)30(38)8-3-6-22-5-1-2-9-32(22)44(36,41)42/h3,8,11-12,14-15,17-18,22,25,27,30,32,38H,1-2,4-7,9-10,13,16,19-21H2,(H,39,40)(H2,36,41,42)/b8-3+/t22-,25+,27-,30+,32+,34+/m1/s1
• InChIKey: DFCHSCXYIYEMRB-RIHQKWOASA-N
• XLogP: 5.69
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.25
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 159897266) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is NS(=O)(=O)[C@H]1CCCC[C@@H]1C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is DFCHSCXYIYEMRB-RIHQKWOASA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c35-26-12-14-28-23(17-26)7-4-16-34(28)20-37(29-18-24(33(39)40)11-15-31(29)43-21-34)19-25-10-13-27(25)30(38)8-3-6-22-5-1-2-9-32(22)44(36,41)42/h3,8,11-12,14-15,17-18,22,25,27,30,32,38H,1-2,4-7,9-10,13,16,19-21H2,(H,39,40)(H2,36,41,42)/b8-3+/t22-,25+,27-,30+,32+,34+/m1/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 643.25 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S)-1-hydroxy-4-[(1R,2S)-2-sulfamoylcyclohexyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 159897266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).