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

C45H55IN8O11S2 — CID 135311209

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

tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 135311209) has the molecular formula C45H55IN8O11S2 and a molecular weight of 1075.02 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 135311209
• Molecular Formula: C45H55IN8O11S2
• Molecular Weight: 1075.02 g/mol
• Exact Mass: 1074.25
• IUPAC Name: tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C45H55IN8O11S2/c1-44(2,3)64-42(55)47-36-27-52(43(56)65-45(4,5)6)28-37(36)50-66(57,58)38-23-22-35(46)39(41-48-51-54(49-41)26-31-14-20-34(63-9)21-15-31)40(38)67(59,60)53(24-29-10-16-32(61-7)17-11-29)25-30-12-18-33(62-8)19-13-30/h10-23,36-37,50H,24-28H2,1-9H3,(H,47,55)/t36-,37+/m0/s1
• InChIKey: IAQXVQLDCFUFMS-PQQNNWGCSA-N
• XLogP: 6.20
• TPSA: 222.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.02
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 135311209) is tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

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

The InChIKey is IAQXVQLDCFUFMS-PQQNNWGCSA-N. The full InChI is InChI=1S/C45H55IN8O11S2/c1-44(2,3)64-42(55)47-36-27-52(43(56)65-45(4,5)6)28-37(36)50-66(57,58)38-23-22-35(46)39(41-48-51-54(49-41)26-31-14-20-34(63-9)21-15-31)40(38)67(59,60)53(24-29-10-16-32(61-7)17-11-29)25-30-12-18-33(62-8)19-13-30/h10-23,36-37,50H,24-28H2,1-9H3,(H,47,55)/t36-,37+/m0/s1.

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

tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 1075.02 g/mol, XLogP of 6.20, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135311209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).