(2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C34H40ClN5O10S2 — CID 18598908

IUPAC(2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@]1(Oc1ccc(CC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1)C(=O)O
InChIInChI=1S/C34H40ClN5O10S2/c1-3-49-32(42)26(15-12-22-8-5-4-6-9-22)37-21(2)31(41)40-17-7-16-34(40,33(43)44)50-24-13-10-23(11-14-24)18-30-38-27-19-25(35)28(51(36,45)46)20-29(27)52(47,48)39-30/h4-6,8-11,13-14,19-21,26,30,37-39H,3,7,12,15-18H2,1-2H3,(H,43,44)(H2,36,45,46)/t21-,26-,30?,34+/m0/s1
InChIKeyVTOOBZOJJRMVCN-DBQHRRNNSA-N
MW778.31 g/mol
LogP2.58
Rot. Bonds14

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

(2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18598908) has the molecular formula C34H40ClN5O10S2 and a molecular weight of 778.31 g/mol. Its IUPAC name is (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18598908
Molecular FormulaC34H40ClN5O10S2
Molecular Weight778.31 g/mol
Exact Mass777.19
IUPAC Name(2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@]1(Oc1ccc(CC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1)C(=O)O
InChIInChI=1S/C34H40ClN5O10S2/c1-3-49-32(42)26(15-12-22-8-5-4-6-9-22)37-21(2)31(41)40-17-7-16-34(40,33(43)44)50-24-13-10-23(11-14-24)18-30-38-27-19-25(35)28(51(36,45)46)20-29(27)52(47,48)39-30/h4-6,8-11,13-14,19-21,26,30,37-39H,3,7,12,15-18H2,1-2H3,(H,43,44)(H2,36,45,46)/t21-,26-,30?,34+/m0/s1
InChIKeyVTOOBZOJJRMVCN-DBQHRRNNSA-N
XLogP2.58
TPSA223.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.31
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18598908) is (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@]1(Oc1ccc(CC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VTOOBZOJJRMVCN-DBQHRRNNSA-N. The full InChI is InChI=1S/C34H40ClN5O10S2/c1-3-49-32(42)26(15-12-22-8-5-4-6-9-22)37-21(2)31(41)40-17-7-16-34(40,33(43)44)50-24-13-10-23(11-14-24)18-30-38-27-19-25(35)28(51(36,45)46)20-29(27)52(47,48)39-30/h4-6,8-11,13-14,19-21,26,30,37-39H,3,7,12,15-18H2,1-2H3,(H,43,44)(H2,36,45,46)/t21-,26-,30?,34+/m0/s1.
What are the key properties of (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 778.31 g/mol, XLogP of 2.58, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]phenoxy]-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18598908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).