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

C45H55IN8O10S2 — CID 138610919

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

tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 138610919) has the molecular formula C45H55IN8O10S2 and a molecular weight of 1059.02 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 138610919
• Molecular Formula: C45H55IN8O10S2
• Molecular Weight: 1059.02 g/mol
• Exact Mass: 1058.25
• IUPAC Name: tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3NC(=O)OC(C)(C)C)ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H55IN8O10S2/c1-44(2,3)63-42(55)47-36-27-52(43(56)64-45(4,5)6)28-37(36)49-65(57)38-23-22-35(46)39(41-48-50-51-54(41)26-31-14-20-34(62-9)21-15-31)40(38)66(58,59)53(24-29-10-16-32(60-7)17-11-29)25-30-12-18-33(61-8)19-13-30/h10-23,36-37,49H,24-28H2,1-9H3,(H,47,55)/t36-,37-,65?/m1/s1
• InChIKey: KUDFIEPISCGRAO-OJKFALQCSA-N
• XLogP: 6.53
• TPSA: 205.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.02
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 138610919) is tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

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

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

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

The InChIKey is KUDFIEPISCGRAO-OJKFALQCSA-N. The full InChI is InChI=1S/C45H55IN8O10S2/c1-44(2,3)63-42(55)47-36-27-52(43(56)64-45(4,5)6)28-37(36)49-65(57)38-23-22-35(46)39(41-48-50-51-54(41)26-31-14-20-34(62-9)21-15-31)40(38)66(58,59)53(24-29-10-16-32(60-7)17-11-29)25-30-12-18-33(61-8)19-13-30/h10-23,36-37,49H,24-28H2,1-9H3,(H,47,55)/t36-,37-,65?/m1/s1.

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

tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 1059.02 g/mol, XLogP of 6.53, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138610919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).