[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate

C47H59N9O11S2 — CID 175918724

About [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate

[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate (PubChem CID 175918724) has the molecular formula C47H59N9O11S2 and a molecular weight of 990.17 g/mol. Its IUPAC name is [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate
• PubChem CID: 175918724
• Molecular Formula: C47H59N9O11S2
• Molecular Weight: 990.17 g/mol
• Exact Mass: 989.38
• IUPAC Name: [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(NCOC(=O)N3CCCCC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C47H59N9O11S2/c1-47(2,3)67-46(58)54-27-24-36(31-54)51-68(59,60)41-23-22-40(48-32-66-45(57)53-25-8-7-9-26-53)42(44-49-52-56(50-44)30-35-14-20-39(65-6)21-15-35)43(41)69(61,62)55(28-33-10-16-37(63-4)17-11-33)29-34-12-18-38(64-5)19-13-34/h10-23,36,48,51H,7-9,24-32H2,1-6H3
• InChIKey: AUUIVFYFBBYSKM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 225.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate?

The IUPAC name of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate (CID 175918724) is [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate.

What is the SMILES notation for [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate?

The canonical SMILES for [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(NCOC(=O)N3CCCCC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate?

The InChIKey is AUUIVFYFBBYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N9O11S2/c1-47(2,3)67-46(58)54-27-24-36(31-54)51-68(59,60)41-23-22-40(48-32-66-45(57)53-25-8-7-9-26-53)42(44-49-52-56(50-44)30-35-14-20-39(65-6)21-15-35)43(41)69(61,62)55(28-33-10-16-37(63-4)17-11-33)29-34-12-18-38(64-5)19-13-34/h10-23,36,48,51H,7-9,24-32H2,1-6H3.

What are the key properties of [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate?

[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate has a molecular weight of 990.17 g/mol, XLogP of 6.08, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfamoyl]anilino]methyl piperidine-1-carboxylate is sourced from PubChem (CID 175918724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).