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

C32H40ClN3O6S — CID 166665681

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(2R)-1-sulfamoylpyrrolidin-2-yl]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-[(2R)-1-sulfamoylpyrrolidin-2-yl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665681) has the molecular formula C32H40ClN3O6S and a molecular weight of 630.21 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(2R)-1-sulfamoylpyrrolidin-2-yl]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-[(2R)-1-sulfamoylpyrrolidin-2-yl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665681
• Molecular Formula: C32H40ClN3O6S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.23
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(2R)-1-sulfamoylpyrrolidin-2-yl]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)N1CCC[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/C32H40ClN3O6S/c33-24-10-12-27-21(16-24)4-2-14-32(27)19-35(28-17-22(31(38)39)9-13-30(28)42-20-32)18-23-8-11-26(23)29(37)7-1-5-25-6-3-15-36(25)43(34,40)41/h1,7,9-10,12-13,16-17,23,25-26,29,37H,2-6,8,11,14-15,18-20H2,(H,38,39)(H2,34,40,41)/b7-1+/t23-,25-,26+,29?,32-/m0/s1
• InChIKey: OINLGYOBMSMHDE-DMLNDUQVSA-N
• XLogP: 4.51
• TPSA: 133.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	4.51
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-[(2R)-1-sulfamoylpyrrolidin-2-yl]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-[(2R)-1-sulfamoylpyrrolidin-2-yl]but-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665681) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(2R)-1-sulfamoylpyrrolidin-2-yl]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-[(2R)-1-sulfamoylpyrrolidin-2-yl]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-[(2R)-1-sulfamoylpyrrolidin-2-yl]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)N1CCC[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-[(2R)-1-sulfamoylpyrrolidin-2-yl]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 OINLGYOBMSMHDE-DMLNDUQVSA-N. The full InChI is InChI=1S/C32H40ClN3O6S/c33-24-10-12-27-21(16-24)4-2-14-32(27)19-35(28-17-22(31(38)39)9-13-30(28)42-20-32)18-23-8-11-26(23)29(37)7-1-5-25-6-3-15-36(25)43(34,40)41/h1,7,9-10,12-13,16-17,23,25-26,29,37H,2-6,8,11,14-15,18-20H2,(H,38,39)(H2,34,40,41)/b7-1+/t23-,25-,26+,29?,32-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-4-[(2R)-1-sulfamoylpyrrolidin-2-yl]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-[(2R)-1-sulfamoylpyrrolidin-2-yl]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 630.21 g/mol, XLogP of 4.51, 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-[(2R)-1-sulfamoylpyrrolidin-2-yl]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 166665681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).