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

C31H39ClN2O6S — CID 166665312

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665312) has the molecular formula C31H39ClN2O6S and a molecular weight of 603.18 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665312
• Molecular Formula: C31H39ClN2O6S
• Molecular Weight: 603.18 g/mol
• Exact Mass: 602.22
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: CC(C/C=C/C(O)[C@]1(C)CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21)S(N)(=O)=O
• InChI: InChI=1S/C31H39ClN2O6S/c1-20(41(33,38)39)5-3-7-28(35)30(2)14-12-23(30)17-34-18-31(13-4-6-21-15-24(32)9-10-25(21)31)19-40-27-11-8-22(29(36)37)16-26(27)34/h3,7-11,15-16,20,23,28,35H,4-6,12-14,17-19H2,1-2H3,(H,36,37)(H2,33,38,39)/b7-3+/t20?,23-,28?,30+,31-/m0/s1
• InChIKey: BVNHCAKKWROZSD-OPXHQEBZSA-N
• XLogP: 4.91
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.18
LogP ≤ 5	4.91
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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665312) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is CC(C/C=C/C(O)[C@]1(C)CC[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)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is BVNHCAKKWROZSD-OPXHQEBZSA-N. The full InChI is InChI=1S/C31H39ClN2O6S/c1-20(41(33,38)39)5-3-7-28(35)30(2)14-12-23(30)17-34-18-31(13-4-6-21-15-24(32)9-10-25(21)31)19-40-27-11-8-22(29(36)37)16-26(27)34/h3,7-11,15-16,20,23,28,35H,4-6,12-14,17-19H2,1-2H3,(H,36,37)(H2,33,38,39)/b7-3+/t20?,23-,28?,30+,31-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 603.18 g/mol, XLogP of 4.91, 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-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).