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

C41H47IN8O10S2 — CID 138610787

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

(3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 138610787) has the molecular formula C41H47IN8O10S2 and a molecular weight of 1002.91 g/mol. Its IUPAC name is (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
• PubChem CID: 138610787
• Molecular Formula: C41H47IN8O10S2
• Molecular Weight: 1002.91 g/mol
• Exact Mass: 1002.19
• IUPAC Name: (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@@H]3CN(C(=O)O)C[C@H]3NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C41H47IN8O10S2/c1-41(2,3)60-39(51)43-33-24-48(40(52)53)25-34(33)46-61(54)35-20-19-32(42)36(38-44-47-50(45-38)23-28-11-17-31(59-6)18-12-28)37(35)62(55,56)49(21-26-7-13-29(57-4)14-8-26)22-27-9-15-30(58-5)16-10-27/h7-20,33-34,46H,21-25H2,1-6H3,(H,43,51)(H,52,53)/t33-,34-,61?/m1/s1
• InChIKey: JWPUNXWUCWMOHH-RBDVGZSYSA-N
• XLogP: 5.28
• TPSA: 216.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.91
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
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 (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid (CID 138610787) is (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid.

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

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

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

The InChIKey is JWPUNXWUCWMOHH-RBDVGZSYSA-N. The full InChI is InChI=1S/C41H47IN8O10S2/c1-41(2,3)60-39(51)43-33-24-48(40(52)53)25-34(33)46-61(54)35-20-19-32(42)36(38-44-47-50(45-38)23-28-11-17-31(59-6)18-12-28)37(35)62(55,56)49(21-26-7-13-29(57-4)14-8-26)22-27-9-15-30(58-5)16-10-27/h7-20,33-34,46H,21-25H2,1-6H3,(H,43,51)(H,52,53)/t33-,34-,61?/m1/s1.

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

(3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 1002.91 g/mol, XLogP of 5.28, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138610787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).