(2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid

C49H51IN8O10S2 — CID 138610917

IUPAC(2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@H]3CN(C(=O)O)[C@](CN4C(=O)c5ccccc5C4=O)(C(C)(C)C)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C49H51IN8O10S2/c1-48(2,3)49(30-56-45(59)38-9-7-8-10-39(38)46(56)60)25-34(29-57(49)47(61)62)53-69(63)41-24-23-40(50)42(44-51-54-58(52-44)28-33-15-21-37(68-6)22-16-33)43(41)70(64,65)55(26-31-11-17-35(66-4)18-12-31)27-32-13-19-36(67-5)20-14-32/h7-24,34,53H,25-30H2,1-6H3,(H,61,62)/t34-,49-,69?/m1/s1
InChIKeyWNMQDUTYFXYSPY-LZFCFVACSA-N
MW1103.03 g/mol
LogP6.86
Rot. Bonds17

About (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 138610917) has the molecular formula C49H51IN8O10S2 and a molecular weight of 1103.03 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID138610917
Molecular FormulaC49H51IN8O10S2
Molecular Weight1103.03 g/mol
Exact Mass1102.22
IUPAC Name(2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@H]3CN(C(=O)O)[C@](CN4C(=O)c5ccccc5C4=O)(C(C)(C)C)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C49H51IN8O10S2/c1-48(2,3)49(30-56-45(59)38-9-7-8-10-39(38)46(56)60)25-34(29-57(49)47(61)62)53-69(63)41-24-23-40(50)42(44-51-54-58(52-44)28-33-15-21-37(68-6)22-16-33)43(41)70(64,65)55(26-31-11-17-35(66-4)18-12-31)27-32-13-19-36(67-5)20-14-32/h7-24,34,53H,25-30H2,1-6H3,(H,61,62)/t34-,49-,69?/m1/s1
InChIKeyWNMQDUTYFXYSPY-LZFCFVACSA-N
XLogP6.86
TPSA215.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.03
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid (CID 138610917) is (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@H]3CN(C(=O)O)[C@](CN4C(=O)c5ccccc5C4=O)(C(C)(C)C)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WNMQDUTYFXYSPY-LZFCFVACSA-N. The full InChI is InChI=1S/C49H51IN8O10S2/c1-48(2,3)49(30-56-45(59)38-9-7-8-10-39(38)46(56)60)25-34(29-57(49)47(61)62)53-69(63)41-24-23-40(50)42(44-51-54-58(52-44)28-33-15-21-37(68-6)22-16-33)43(41)70(64,65)55(26-31-11-17-35(66-4)18-12-31)27-32-13-19-36(67-5)20-14-32/h7-24,34,53H,25-30H2,1-6H3,(H,61,62)/t34-,49-,69?/m1/s1.
What are the key properties of (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 1103.03 g/mol, XLogP of 6.86, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-tert-butyl-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138610917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).