[(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

IUPAC[(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
SMILESCOc1ccc(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
InChIInChI=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
InChIKeyYGCBRDFSWYOIPJ-JGCGQSQUSA-N
MW948.10 g/mol
LogP6.30
Rot. Bonds20

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 CID138610833
Molecular FormulaC47H49N9O9S2
Molecular Weight948.10 g/mol
Exact Mass947.31
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
SMILESCOc1ccc(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
InChIInChI=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
InChIKeyYGCBRDFSWYOIPJ-JGCGQSQUSA-N
XLogP6.30
TPSA234.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.10
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [(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 with MolForge

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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).