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

C33H41ClN2O6S — CID 166665654

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665654) has the molecular formula C33H41ClN2O6S and a molecular weight of 629.22 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665654
• Molecular Formula: C33H41ClN2O6S
• Molecular Weight: 629.22 g/mol
• Exact Mass: 628.24
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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]1CCC[C@H]1C/C=C/C(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H41ClN2O6S/c34-25-11-13-27-22(16-25)6-3-15-33(27)19-36(28-17-23(32(38)39)10-14-30(28)42-20-33)18-24-9-12-26(24)29(37)7-1-4-21-5-2-8-31(21)43(35,40)41/h1,7,10-11,13-14,16-17,21,24,26,29,31,37H,2-6,8-9,12,15,18-20H2,(H,38,39)(H2,35,40,41)/b7-1+/t21-,24+,26-,29?,31-,33+/m1/s1
• InChIKey: SIDYSODVKSZLGK-USPAFYEJSA-N
• XLogP: 5.30
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.22
LogP ≤ 5	5.30
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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665654) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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]1CCC[C@H]1C/C=C/C(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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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 SIDYSODVKSZLGK-USPAFYEJSA-N. The full InChI is InChI=1S/C33H41ClN2O6S/c34-25-11-13-27-22(16-25)6-3-15-33(27)19-36(28-17-23(32(38)39)10-14-30(28)42-20-33)18-24-9-12-26(24)29(37)7-1-4-21-5-2-8-31(21)43(35,40)41/h1,7,10-11,13-14,16-17,21,24,26,29,31,37H,2-6,8-9,12,15,18-20H2,(H,38,39)(H2,35,40,41)/b7-1+/t21-,24+,26-,29?,31-,33+/m1/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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 629.22 g/mol, XLogP of 5.30, 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)-1-hydroxy-4-[(1S,2R)-2-sulfamoylcyclopentyl]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 166665654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).