(4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid

C37H44ClN3O7S — CID 166665978

About (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]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-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (PubChem CID 166665978) has the molecular formula C37H44ClN3O7S and a molecular weight of 710.29 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]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-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• PubChem CID: 166665978
• Molecular Formula: C37H44ClN3O7S
• Molecular Weight: 710.29 g/mol
• Exact Mass: 709.26
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
• SMILES: COc1ccc(CN(C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C(=O)CCCS(N)(=O)=O)cc1
• InChI: InChI=1S/C37H44ClN3O7S/c1-47-31-12-6-25(7-13-31)20-40(35(42)5-3-17-49(39,45)46)21-28-8-9-29(28)22-41-23-37(16-2-4-26-18-30(38)11-14-32(26)37)24-48-34-15-10-27(36(43)44)19-33(34)41/h6-7,10-15,18-19,28-29H,2-5,8-9,16-17,20-24H2,1H3,(H,43,44)(H2,39,45,46)/t28-,29-,37-/m0/s1
• InChIKey: LQUMWKFAUXEDGK-PBCNQIPESA-N
• XLogP: 5.64
• TPSA: 139.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.29
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]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-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid (CID 166665978) is (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]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-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]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-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is COc1ccc(CN(C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C(=O)CCCS(N)(=O)=O)cc1.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid?

The InChIKey is LQUMWKFAUXEDGK-PBCNQIPESA-N. The full InChI is InChI=1S/C37H44ClN3O7S/c1-47-31-12-6-25(7-13-31)20-40(35(42)5-3-17-49(39,45)46)21-28-8-9-29(28)22-41-23-37(16-2-4-26-18-30(38)11-14-32(26)37)24-48-34-15-10-27(36(43)44)19-33(34)41/h6-7,10-15,18-19,28-29H,2-5,8-9,16-17,20-24H2,1H3,(H,43,44)(H2,39,45,46)/t28-,29-,37-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]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-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid has a molecular weight of 710.29 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid is sourced from PubChem (CID 166665978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).