2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid

C38H43IN8O9S2 — CID 135311259

IUPAC2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(CCNC(=O)O)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C38H43IN8O9S2/c1-54-30-10-4-26(5-11-30)22-46(23-27-6-12-31(55-2)13-7-27)58(52,53)36-34(57(50,51)43-29-18-20-45(25-29)21-19-40-38(48)49)17-16-33(39)35(36)37-41-44-47(42-37)24-28-8-14-32(56-3)15-9-28/h4-17,29,40,43H,18-25H2,1-3H3,(H,48,49)
InChIKeyWEBBXVJQYLNHHN-UHFFFAOYSA-N
MW946.85 g/mol
LogP4.03
Rot. Bonds18

About 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid

2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid (PubChem CID 135311259) has the molecular formula C38H43IN8O9S2 and a molecular weight of 946.85 g/mol. Its IUPAC name is 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid
PubChem CID135311259
Molecular FormulaC38H43IN8O9S2
Molecular Weight946.85 g/mol
Exact Mass946.16
IUPAC Name2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(CCNC(=O)O)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C38H43IN8O9S2/c1-54-30-10-4-26(5-11-30)22-46(23-27-6-12-31(55-2)13-7-27)58(52,53)36-34(57(50,51)43-29-18-20-45(25-29)21-19-40-38(48)49)17-16-33(39)35(36)37-41-44-47(42-37)24-28-8-14-32(56-3)15-9-28/h4-17,29,40,43H,18-25H2,1-3H3,(H,48,49)
InChIKeyWEBBXVJQYLNHHN-UHFFFAOYSA-N
XLogP4.03
TPSA207.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.85
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid (CID 135311259) is 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(CCNC(=O)O)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid?
The InChIKey is WEBBXVJQYLNHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43IN8O9S2/c1-54-30-10-4-26(5-11-30)22-46(23-27-6-12-31(55-2)13-7-27)58(52,53)36-34(57(50,51)43-29-18-20-45(25-29)21-19-40-38(48)49)17-16-33(39)35(36)37-41-44-47(42-37)24-28-8-14-32(56-3)15-9-28/h4-17,29,40,43H,18-25H2,1-3H3,(H,48,49).
What are the key properties of 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid?
2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid has a molecular weight of 946.85 g/mol, XLogP of 4.03, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidin-1-yl]ethylcarbamic acid is sourced from PubChem (CID 135311259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).