3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C44H45IN8O11S2 — CID 135310994

About 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 135310994) has the molecular formula C44H45IN8O11S2 and a molecular weight of 1052.93 g/mol. Its IUPAC name is 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
• PubChem CID: 135310994
• Molecular Formula: C44H45IN8O11S2
• Molecular Weight: 1052.93 g/mol
• Exact Mass: 1052.17
• IUPAC Name: 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CN(C(=O)O)CC3NC(=O)OCc3ccccc3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C44H45IN8O11S2/c1-61-33-15-9-29(10-16-33)23-52(24-30-11-17-34(62-2)18-12-30)66(59,60)41-39(22-21-36(45)40(41)42-47-50-53(48-42)25-31-13-19-35(63-3)20-14-31)65(57,58)49-38-27-51(44(55)56)26-37(38)46-43(54)64-28-32-7-5-4-6-8-32/h4-22,37-38,49H,23-28H2,1-3H3,(H,46,54)(H,55,56)
• InChIKey: LRIQFQJOKOHOQP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 233.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
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 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 135310994) is 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CN(C(=O)O)CC3NC(=O)OCc3ccccc3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?

The InChIKey is LRIQFQJOKOHOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45IN8O11S2/c1-61-33-15-9-29(10-16-33)23-52(24-30-11-17-34(62-2)18-12-30)66(59,60)41-39(22-21-36(45)40(41)42-47-50-53(48-42)25-31-13-19-35(63-3)20-14-31)65(57,58)49-38-27-51(44(55)56)26-37(38)46-43(54)64-28-32-7-5-4-6-8-32/h4-22,37-38,49H,23-28H2,1-3H3,(H,46,54)(H,55,56).

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

3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 1052.93 g/mol, XLogP of 5.35, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135310994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).