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

C33H44ClN3O6S — CID 158838067

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 158838067) has the molecular formula C33H44ClN3O6S and a molecular weight of 646.25 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 158838067
• Molecular Formula: C33H44ClN3O6S
• Molecular Weight: 646.25 g/mol
• Exact Mass: 645.26
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CN(C)C(=O)C[C@@H](C)[C@@H](C)S(N)(=O)=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C33H44ClN3O6S/c1-21(22(2)44(35,40)41)14-31(38)36(3)17-25-7-8-26(25)18-37-19-33(13-5-6-23-15-27(34)10-11-28(23)33)20-43-30-12-9-24(16-29(30)37)32(39)42-4/h9-12,15-16,21-22,25-26H,5-8,13-14,17-20H2,1-4H3,(H2,35,40,41)/t21-,22-,25+,26+,33+/m1/s1
• InChIKey: QVAZBESVLHEJBW-UFLIMCFJSA-N
• XLogP: 4.79
• TPSA: 119.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 158838067) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is COC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1CN(C)C(=O)C[C@@H](C)[C@@H](C)S(N)(=O)=O)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is QVAZBESVLHEJBW-UFLIMCFJSA-N. The full InChI is InChI=1S/C33H44ClN3O6S/c1-21(22(2)44(35,40)41)14-31(38)36(3)17-25-7-8-26(25)18-37-19-33(13-5-6-23-15-27(34)10-11-28(23)33)20-43-30-12-9-24(16-29(30)37)32(39)42-4/h9-12,15-16,21-22,25-26H,5-8,13-14,17-20H2,1-4H3,(H2,35,40,41)/t21-,22-,25+,26+,33+/m1/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 646.25 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[[methyl-[(3R,4R)-3-methyl-4-sulfamoylpentanoyl]amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 158838067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).