(E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide

C50H62ClIN4O6S — CID 176630183

About (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide

(E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide (PubChem CID 176630183) has the molecular formula C50H62ClIN4O6S and a molecular weight of 1009.49 g/mol. Its IUPAC name is (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide.

Molecular Properties

• Compound Name: (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide
• PubChem CID: 176630183
• Molecular Formula: C50H62ClIN4O6S
• Molecular Weight: 1009.49 g/mol
• Exact Mass: 1008.31
• IUPAC Name: (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)C/C=C/C(C(=O)N(C)C)N2CCC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(I)cc32)cc1
• InChI: InChI=1S/C50H62ClIN4O6S/c1-35(36(2)63(58,59)55(30-37-14-20-43(60-5)21-15-37)31-38-16-22-44(61-6)23-17-38)10-7-13-46(49(57)53(3)4)56-27-9-12-42(56)32-54-33-50(34-62-48-25-19-41(52)29-47(48)54)26-8-11-39-28-40(51)18-24-45(39)50/h7,13-25,28-29,35-36,42,46H,8-12,26-27,30-34H2,1-6H3/b13-7+/t35-,36+,42-,46?,50-/m0/s1
• InChIKey: IDNFLWZGZNJJQN-NPUKBCQGSA-N
• XLogP: 9.36
• TPSA: 91.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.49
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide?

The IUPAC name of (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide (CID 176630183) is (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide.

What is the SMILES notation for (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide?

The canonical SMILES for (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](C)C/C=C/C(C(=O)N(C)C)N2CCC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(I)cc32)cc1.

What is the InChIKey of (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide?

The InChIKey is IDNFLWZGZNJJQN-NPUKBCQGSA-N. The full InChI is InChI=1S/C50H62ClIN4O6S/c1-35(36(2)63(58,59)55(30-37-14-20-43(60-5)21-15-37)31-38-16-22-44(61-6)23-17-38)10-7-13-46(49(57)53(3)4)56-27-9-12-42(56)32-54-33-50(34-62-48-25-19-41(52)29-47(48)54)26-8-11-39-28-40(51)18-24-45(39)50/h7,13-25,28-29,35-36,42,46H,8-12,26-27,30-34H2,1-6H3/b13-7+/t35-,36+,42-,46?,50-/m0/s1.

What are the key properties of (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide?

(E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide has a molecular weight of 1009.49 g/mol, XLogP of 9.36, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S,7R)-7-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(2S)-2-[[(4S)-7-chloro-7'-iodospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]pyrrolidin-1-yl]-N,N,6-trimethyloct-3-enamide is sourced from PubChem (CID 176630183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).