[(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid

C47H49N9O9S2 — CID 138610833

About [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid

[(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid (PubChem CID 138610833) has the molecular formula C47H49N9O9S2 and a molecular weight of 948.10 g/mol. Its IUPAC name is [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid
• PubChem CID: 138610833
• Molecular Formula: C47H49N9O9S2
• Molecular Weight: 948.10 g/mol
• Exact Mass: 947.31
• IUPAC Name: [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CN(Cc3ccccc3)C(=O)O)ccc(-c3cccc(N)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C47H49N9O9S2/c1-32(27-54(47(57)58)28-33-9-6-5-7-10-33)52-66(59,60)42-26-25-40(41-11-8-12-43(48)49-41)44(46-50-53-56(51-46)31-36-17-23-39(65-4)24-18-36)45(42)67(61,62)55(29-34-13-19-37(63-2)20-14-34)30-35-15-21-38(64-3)22-16-35/h5-26,32,52H,27-31H2,1-4H3,(H2,48,49)(H,57,58)/t32-/m1/s1
• InChIKey: YGCBRDFSWYOIPJ-JGCGQSQUSA-N
• XLogP: 6.30
• TPSA: 234.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.10
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid?

The IUPAC name of [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid (CID 138610833) is [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid.

What is the SMILES notation for [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid?

The canonical SMILES for [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CN(Cc3ccccc3)C(=O)O)ccc(-c3cccc(N)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid?

The InChIKey is YGCBRDFSWYOIPJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C47H49N9O9S2/c1-32(27-54(47(57)58)28-33-9-6-5-7-10-33)52-66(59,60)42-26-25-40(41-11-8-12-43(48)49-41)44(46-50-53-56(51-46)31-36-17-23-39(65-4)24-18-36)45(42)67(61,62)55(29-34-13-19-37(63-2)20-14-34)30-35-15-21-38(64-3)22-16-35/h5-26,32,52H,27-31H2,1-4H3,(H2,48,49)(H,57,58)/t32-/m1/s1.

What are the key properties of [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid?

[(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid has a molecular weight of 948.10 g/mol, XLogP of 6.30, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[4-(6-amino-2-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]-benzylcarbamic acid is sourced from PubChem (CID 138610833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).