[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]oxypropyl]-tert-butylcarbamic acid

C50H69N9O11S2Si — CID 174058042

About [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]oxypropyl]-tert-butylcarbamic acid

[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]oxypropyl]-tert-butylcarbamic acid (PubChem CID 174058042) has the molecular formula C50H69N9O11S2Si and a molecular weight of 1064.37 g/mol. Its IUPAC name is [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]oxypropyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [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]oxypropyl]-tert-butylcarbamic acid
• PubChem CID: 174058042
• Molecular Formula: C50H69N9O11S2Si
• Molecular Weight: 1064.37 g/mol
• Exact Mass: 1063.43
• IUPAC Name: [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]oxypropyl]-tert-butylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NCC(CN(C(=O)O)C(C)(C)C)O[Si](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)58(48(61)62)33-41(70-73(10,11)50(4,5)6)28-52-71(63,64)43-25-24-42(56-27-26-37(32-56)46(51)60)44(47-53-55-59(54-47)31-36-16-22-40(69-9)23-17-36)45(43)72(65,66)57(29-34-12-18-38(67-7)19-13-34)30-35-14-20-39(68-8)21-15-35/h12-25,37,41,52H,26-33H2,1-11H3,(H2,51,60)(H,61,62)
• InChIKey: NFBOBAVYPGUEBD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 250.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.37
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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]oxypropyl]-tert-butylcarbamic acid?

The IUPAC name of [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]oxypropyl]-tert-butylcarbamic acid (CID 174058042) is [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]oxypropyl]-tert-butylcarbamic acid.

What is the SMILES notation for [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]oxypropyl]-tert-butylcarbamic acid?

The canonical SMILES for [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]oxypropyl]-tert-butylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NCC(CN(C(=O)O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc(N3CCC(C(N)=O)C3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [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]oxypropyl]-tert-butylcarbamic acid?

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

What are the key properties of [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]oxypropyl]-tert-butylcarbamic acid?

[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]oxypropyl]-tert-butylcarbamic acid has a molecular weight of 1064.37 g/mol, XLogP of 6.56, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [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]oxypropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 174058042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).