(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C41H61ClN2O6SSi — CID 162456595

About (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 162456595) has the molecular formula C41H61ClN2O6SSi and a molecular weight of 773.55 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 162456595
• Molecular Formula: C41H61ClN2O6SSi
• Molecular Weight: 773.55 g/mol
• Exact Mass: 772.37
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CC[C@H](CC[C@H](/C=C/[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)O[Si](C(C)C)(C(C)C)C(C)C)S(N)(=O)=O
• InChI: InChI=1S/C41H61ClN2O6SSi/c1-8-36(51(43,47)48)18-17-35(50-52(27(2)3,28(4)5)29(6)7)16-13-30-11-12-33(30)24-44-25-41(21-9-10-31-22-34(42)15-19-37(31)41)26-49-39-20-14-32(40(45)46)23-38(39)44/h13-16,19-20,22-23,27-30,33,35-36H,8-12,17-18,21,24-26H2,1-7H3,(H,45,46)(H2,43,47,48)/b16-13+/t30-,33-,35-,36+,41-/m0/s1
• InChIKey: AQCGWGKKLRCXAU-IFPKNSESSA-N
• XLogP: 9.50
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.55
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 162456595) is (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CC[C@H](CC[C@H](/C=C/[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)O[Si](C(C)C)(C(C)C)C(C)C)S(N)(=O)=O.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is AQCGWGKKLRCXAU-IFPKNSESSA-N. The full InChI is InChI=1S/C41H61ClN2O6SSi/c1-8-36(51(43,47)48)18-17-35(50-52(27(2)3,28(4)5)29(6)7)16-13-30-11-12-33(30)24-44-25-41(21-9-10-31-22-34(42)15-19-37(31)41)26-49-39-20-14-32(40(45)46)23-38(39)44/h13-16,19-20,22-23,27-30,33,35-36H,8-12,17-18,21,24-26H2,1-7H3,(H,45,46)(H2,43,47,48)/b16-13+/t30-,33-,35-,36+,41-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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 773.55 g/mol, XLogP of 9.50, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2S)-2-[(E,3R,6R)-6-sulfamoyl-3-tri(propan-2-yl)silyloxyoct-1-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 162456595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).