(2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C27H34ClN5O10S2 — CID 18598907

IUPAC(2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCN(CC)C(=O)N1C[C@@H](Oc2ccccc2CC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O
InChIInChI=1S/C27H34ClN5O10S2/c1-3-32(10-9-25(34)42-4-2)27(37)33-15-17(12-20(33)26(35)36)43-21-8-6-5-7-16(21)11-24-30-19-13-18(28)22(44(29,38)39)14-23(19)45(40,41)31-24/h5-8,13-14,17,20,24,30-31H,3-4,9-12,15H2,1-2H3,(H,35,36)(H2,29,38,39)/t17-,20-,24?/m0/s1
InChIKeySPRMXMHRKVXTGO-PSUSGTTNSA-N
MW688.18 g/mol
LogP1.56
Rot. Bonds11

About (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18598907) has the molecular formula C27H34ClN5O10S2 and a molecular weight of 688.18 g/mol. Its IUPAC name is (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID18598907
Molecular FormulaC27H34ClN5O10S2
Molecular Weight688.18 g/mol
Exact Mass687.14
IUPAC Name(2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCN(CC)C(=O)N1C[C@@H](Oc2ccccc2CC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O
InChIInChI=1S/C27H34ClN5O10S2/c1-3-32(10-9-25(34)42-4-2)27(37)33-15-17(12-20(33)26(35)36)43-21-8-6-5-7-16(21)11-24-30-19-13-18(28)22(44(29,38)39)14-23(19)45(40,41)31-24/h5-8,13-14,17,20,24,30-31H,3-4,9-12,15H2,1-2H3,(H,35,36)(H2,29,38,39)/t17-,20-,24?/m0/s1
InChIKeySPRMXMHRKVXTGO-PSUSGTTNSA-N
XLogP1.56
TPSA214.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.18
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 18598907) is (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)CCN(CC)C(=O)N1C[C@@H](Oc2ccccc2CC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SPRMXMHRKVXTGO-PSUSGTTNSA-N. The full InChI is InChI=1S/C27H34ClN5O10S2/c1-3-32(10-9-25(34)42-4-2)27(37)33-15-17(12-20(33)26(35)36)43-21-8-6-5-7-16(21)11-24-30-19-13-18(28)22(44(29,38)39)14-23(19)45(40,41)31-24/h5-8,13-14,17,20,24,30-31H,3-4,9-12,15H2,1-2H3,(H,35,36)(H2,29,38,39)/t17-,20-,24?/m0/s1.
What are the key properties of (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 688.18 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[2-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(3-ethoxy-3-oxopropyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18598907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).