tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate

C40H46IN7O9S2 — CID 137437525

About tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 137437525) has the molecular formula C40H46IN7O9S2 and a molecular weight of 959.89 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 137437525
• Molecular Formula: C40H46IN7O9S2
• Molecular Weight: 959.89 g/mol
• Exact Mass: 959.18
• IUPAC Name: tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H46IN7O9S2/c1-40(2,3)57-39(49)46-22-21-30(26-46)43-58(50,51)35-20-19-34(41)36(38-42-44-45-48(38)25-29-11-17-33(56-6)18-12-29)37(35)59(52,53)47(23-27-7-13-31(54-4)14-8-27)24-28-9-15-32(55-5)16-10-28/h7-20,30,43H,21-26H2,1-6H3/t30-/m1/s1
• InChIKey: CTVWCXGQTLIWQA-SSEXGKCCSA-N
• XLogP: 5.70
• TPSA: 184.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 137437525) is tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The InChIKey is CTVWCXGQTLIWQA-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H46IN7O9S2/c1-40(2,3)57-39(49)46-22-21-30(26-46)43-58(50,51)35-20-19-34(41)36(38-42-44-45-48(38)25-29-11-17-33(56-6)18-12-29)37(35)59(52,53)47(23-27-7-13-31(54-4)14-8-27)24-28-9-15-32(55-5)16-10-28/h7-20,30,43H,21-26H2,1-6H3/t30-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 959.89 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137437525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).