(4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C70H94Cl2N4O14S2 — CID 159842794

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 159842794) has the molecular formula C70H94Cl2N4O14S2 and a molecular weight of 1350.58 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 159842794
• Molecular Formula: C70H94Cl2N4O14S2
• Molecular Weight: 1350.58 g/mol
• Exact Mass: 1348.56
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CO[C@H](C)C[C@@H]([C@@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(N)(=O)=O.CO[C@H](C)C[C@H]([C@@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(N)(=O)=O
• InChI: InChI=1S/2C35H47ClN2O7S/c2*1-22(33(46(37,42)43)16-23(2)44-3)6-4-8-31(39)28-12-9-26(28)19-38-20-35(15-5-7-24-17-27(36)11-13-29(24)35)21-45-32-14-10-25(34(40)41)18-30(32)38/h2*4,8,10-11,13-14,17-18,22-23,26,28,31,33,39H,5-7,9,12,15-16,19-21H2,1-3H3,(H,40,41)(H2,37,42,43)/b2*8-4+/t22-,23+,26-,28+,31-,33+,35-;22-,23+,26-,28+,31-,33-,35-/m00/s1
• InChIKey: NOWYOEBNZCELOR-LQOMWUMZSA-N
• XLogP: 11.13
• TPSA: 278.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.58
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 159842794) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CO[C@H](C)C[C@@H]([C@@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(N)(=O)=O.CO[C@H](C)C[C@H]([C@@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(N)(=O)=O.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is NOWYOEBNZCELOR-LQOMWUMZSA-N. The full InChI is InChI=1S/2C35H47ClN2O7S/c2*1-22(33(46(37,42)43)16-23(2)44-3)6-4-8-31(39)28-12-9-26(28)19-38-20-35(15-5-7-24-17-27(36)11-13-29(24)35)21-45-32-14-10-25(34(40)41)18-30(32)38/h2*4,8,10-11,13-14,17-18,22-23,26,28,31,33,39H,5-7,9,12,15-16,19-21H2,1-3H3,(H,40,41)(H2,37,42,43)/b2*8-4+/t22-,23+,26-,28+,31-,33+,35-;22-,23+,26-,28+,31-,33-,35-/m00/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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 1350.58 g/mol, XLogP of 11.13, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(E,1S,5S,6S,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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,5S,6R,8R)-1-hydroxy-8-methoxy-5-methyl-6-sulfamoylnon-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 159842794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).