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

C45H54N8O11S2 — CID 137424980

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

tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 137424980) has the molecular formula C45H54N8O11S2 and a molecular weight of 947.11 g/mol. Its IUPAC name is tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 137424980
• Molecular Formula: C45H54N8O11S2
• Molecular Weight: 947.11 g/mol
• Exact Mass: 946.34
• IUPAC Name: tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(N3CCCC(O)C3=O)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C45H54N8O11S2/c1-45(2,3)64-44(56)50-25-23-33(29-50)48-65(57,58)39-22-21-37(52-24-7-8-38(54)43(52)55)40(42-46-49-53(47-42)28-32-13-19-36(63-6)20-14-32)41(39)66(59,60)51(26-30-9-15-34(61-4)16-10-30)27-31-11-17-35(62-5)18-12-31/h9-22,33,38,48,54H,7-8,23-29H2,1-6H3
• InChIKey: QQGSTPQJEHOOCC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 224.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.11
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 137424980) is tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(N3CCCC(O)C3=O)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

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

The InChIKey is QQGSTPQJEHOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O11S2/c1-45(2,3)64-44(56)50-25-23-33(29-50)48-65(57,58)39-22-21-37(52-24-7-8-38(54)43(52)55)40(42-46-49-53(47-42)28-32-13-19-36(63-6)20-14-32)41(39)66(59,60)51(26-30-9-15-34(61-4)16-10-30)27-31-11-17-35(62-5)18-12-31/h9-22,33,38,48,54H,7-8,23-29H2,1-6H3.

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

tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 947.11 g/mol, XLogP of 4.58, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-hydroxy-2-oxopiperidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137424980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).