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

C32H40ClN3O6S — CID 166665847

About methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665847) has the molecular formula C32H40ClN3O6S and a molecular weight of 630.21 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665847
• Molecular Formula: C32H40ClN3O6S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.23
• IUPAC Name: methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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]1[C@@H]1CC(CCC(C)S(N)(=O)=O)=NO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C32H40ClN3O6S/c1-20(43(34,38)39)5-9-25-16-30(42-35-25)26-10-6-23(26)17-36-18-32(13-3-4-21-14-24(33)8-11-27(21)32)19-41-29-12-7-22(15-28(29)36)31(37)40-2/h7-8,11-12,14-15,20,23,26,30H,3-6,9-10,13,16-19H2,1-2H3,(H2,34,38,39)/t20?,23-,26+,30-,32-/m0/s1
• InChIKey: MKJTUVPNUCWKST-NGQUKHIPSA-N
• XLogP: 5.23
• TPSA: 120.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665847) is methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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]1[C@@H]1CC(CCC(C)S(N)(=O)=O)=NO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

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

The InChIKey is MKJTUVPNUCWKST-NGQUKHIPSA-N. The full InChI is InChI=1S/C32H40ClN3O6S/c1-20(43(34,38)39)5-9-25-16-30(42-35-25)26-10-6-23(26)17-36-18-32(13-3-4-21-14-24(33)8-11-27(21)32)19-41-29-12-7-22(15-28(29)36)31(37)40-2/h7-8,11-12,14-15,20,23,26,30H,3-6,9-10,13,16-19H2,1-2H3,(H2,34,38,39)/t20?,23-,26+,30-,32-/m0/s1.

What are the key properties of methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]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-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 630.21 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(5S)-3-(3-sulfamoylbutyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).