(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid

C32H36ClN5O10S2 — CID 18598906

IUPAC(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](Oc2ccc(CN3CS(=O)(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C32H36ClN5O10S2/c1-19(35-25(31(40)41)12-9-20-5-3-2-4-6-20)30(39)38-17-23(13-27(38)32(42)43)48-22-10-7-21(8-11-22)16-37-18-49(44,45)29-15-28(50(34,46)47)24(33)14-26(29)36-37/h2-8,10-11,14-15,19,23,25,27,35-36H,9,12-13,16-18H2,1H3,(H,40,41)(H,42,43)(H2,34,46,47)/t19-,23-,25-,27-/m0/s1
InChIKeyHFOJJYJHZNPNGU-JFDUQYHMSA-N
MW750.25 g/mol
LogP2.06
Rot. Bonds13

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

(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 18598906) has the molecular formula C32H36ClN5O10S2 and a molecular weight of 750.25 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID18598906
Molecular FormulaC32H36ClN5O10S2
Molecular Weight750.25 g/mol
Exact Mass749.16
IUPAC Name(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](Oc2ccc(CN3CS(=O)(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C32H36ClN5O10S2/c1-19(35-25(31(40)41)12-9-20-5-3-2-4-6-20)30(39)38-17-23(13-27(38)32(42)43)48-22-10-7-21(8-11-22)16-37-18-49(44,45)29-15-28(50(34,46)47)24(33)14-26(29)36-37/h2-8,10-11,14-15,19,23,25,27,35-36H,9,12-13,16-18H2,1H3,(H,40,41)(H,42,43)(H2,34,46,47)/t19-,23-,25-,27-/m0/s1
InChIKeyHFOJJYJHZNPNGU-JFDUQYHMSA-N
XLogP2.06
TPSA225.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.25
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid (CID 18598906) is (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](Oc2ccc(CN3CS(=O)(=O)c4cc(S(N)(=O)=O)c(Cl)cc4N3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HFOJJYJHZNPNGU-JFDUQYHMSA-N. The full InChI is InChI=1S/C32H36ClN5O10S2/c1-19(35-25(31(40)41)12-9-20-5-3-2-4-6-20)30(39)38-17-23(13-27(38)32(42)43)48-22-10-7-21(8-11-22)16-37-18-49(44,45)29-15-28(50(34,46)47)24(33)14-26(29)36-37/h2-8,10-11,14-15,19,23,25,27,35-36H,9,12-13,16-18H2,1H3,(H,40,41)(H,42,43)(H2,34,46,47)/t19-,23-,25-,27-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 750.25 g/mol, XLogP of 2.06, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[4-[(7-chloro-4,4-dioxo-6-sulfamoyl-1,3-dihydro-4λ6,1,2-benzothiadiazin-2-yl)methyl]phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18598906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).