(3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid

C37H39IN6O10S2 — CID 135310927

IUPAC(3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H]3CN(C(=O)O)C[C@H]3O)ccc(I)c2-c2cnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C37H39IN6O10S2/c1-52-27-10-4-24(5-11-27)19-43(20-25-6-12-28(53-2)13-7-25)56(50,51)36-34(55(48,49)41-32-22-42(37(46)47)23-33(32)45)17-16-30(38)35(36)31-18-39-44(40-31)21-26-8-14-29(54-3)15-9-26/h4-18,32-33,41,45H,19-23H2,1-3H3,(H,46,47)/t32-,33+/m0/s1
InChIKeyNKBILJCSMOQMBF-JHOUSYSJSA-N
MW918.79 g/mol
LogP4.02
Rot. Bonds15

About (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid

(3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 135310927) has the molecular formula C37H39IN6O10S2 and a molecular weight of 918.79 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID135310927
Molecular FormulaC37H39IN6O10S2
Molecular Weight918.79 g/mol
Exact Mass918.12
IUPAC Name(3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H]3CN(C(=O)O)C[C@H]3O)ccc(I)c2-c2cnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C37H39IN6O10S2/c1-52-27-10-4-24(5-11-27)19-43(20-25-6-12-28(53-2)13-7-25)56(50,51)36-34(55(48,49)41-32-22-42(37(46)47)23-33(32)45)17-16-30(38)35(36)31-18-39-44(40-31)21-26-8-14-29(54-3)15-9-26/h4-18,32-33,41,45H,19-23H2,1-3H3,(H,46,47)/t32-,33+/m0/s1
InChIKeyNKBILJCSMOQMBF-JHOUSYSJSA-N
XLogP4.02
TPSA202.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.79
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid (CID 135310927) is (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H]3CN(C(=O)O)C[C@H]3O)ccc(I)c2-c2cnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is NKBILJCSMOQMBF-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H39IN6O10S2/c1-52-27-10-4-24(5-11-27)19-43(20-25-6-12-28(53-2)13-7-25)56(50,51)36-34(55(48,49)41-32-22-42(37(46)47)23-33(32)45)17-16-30(38)35(36)31-18-39-44(40-31)21-26-8-14-29(54-3)15-9-26/h4-18,32-33,41,45H,19-23H2,1-3H3,(H,46,47)/t32-,33+/m0/s1.
What are the key properties of (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid?
(3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 918.79 g/mol, XLogP of 4.02, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135310927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).