[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate

C50H69N9O11S2Si — CID 142520275

About [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate

[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate (PubChem CID 142520275) has the molecular formula C50H69N9O11S2Si and a molecular weight of 1064.37 g/mol. Its IUPAC name is [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate.

Molecular Properties

• Compound Name: [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate
• PubChem CID: 142520275
• Molecular Formula: C50H69N9O11S2Si
• Molecular Weight: 1064.37 g/mol
• Exact Mass: 1063.43
• IUPAC Name: [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC([C@H](COC(N)=O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)ccc(N3CCC(C(N)=O)C3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C50H69N9O11S2Si/c1-49(2,3)45(41(32-69-48(52)61)70-73(10,11)50(4,5)6)55-71(62,63)42-25-24-40(57-27-26-36(31-57)46(51)60)43(47-53-56-59(54-47)30-35-16-22-39(68-9)23-17-35)44(42)72(64,65)58(28-33-12-18-37(66-7)19-13-33)29-34-14-20-38(67-8)21-15-34/h12-25,36,41,45,55H,26-32H2,1-11H3,(H2,51,60)(H2,52,61)/t36?,41-,45?/m0/s1
• InChIKey: ONRQDTSBGJJJJB-IFVDBEFUSA-N
• XLogP: 6.30
• TPSA: 262.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.37
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate?

The IUPAC name of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate (CID 142520275) is [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate.

What is the SMILES notation for [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate?

The canonical SMILES for [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC([C@H](COC(N)=O)O[Si](C)(C)C(C)(C)C)C(C)(C)C)ccc(N3CCC(C(N)=O)C3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate?

The InChIKey is ONRQDTSBGJJJJB-IFVDBEFUSA-N. The full InChI is InChI=1S/C50H69N9O11S2Si/c1-49(2,3)45(41(32-69-48(52)61)70-73(10,11)50(4,5)6)55-71(62,63)42-25-24-40(57-27-26-36(31-57)46(51)60)43(47-53-56-59(54-47)30-35-16-22-39(68-9)23-17-35)44(42)72(64,65)58(28-33-12-18-37(66-7)19-13-33)29-34-14-20-38(67-8)21-15-34/h12-25,36,41,45,55H,26-32H2,1-11H3,(H2,51,60)(H2,52,61)/t36?,41-,45?/m0/s1.

What are the key properties of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate?

[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate has a molecular weight of 1064.37 g/mol, XLogP of 6.30, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3-carbamoylpyrrolidin-1-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl] carbamate is sourced from PubChem (CID 142520275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).