(2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C42H48ClN5O8S2 — CID 18600593

About (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18600593) has the molecular formula C42H48ClN5O8S2 and a molecular weight of 850.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18600593
• Molecular Formula: C42H48ClN5O8S2
• Molecular Weight: 850.46 g/mol
• Exact Mass: 849.26
• IUPAC Name: (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(N[C@@H](CCc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)N[C@H](CCc2ccccc2)NS3)cc1)C(=O)OCCOc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C42H48ClN5O8S2/c1-28(40(49)48-22-8-13-36(48)41(50)51)45-34(42(52)56-24-23-55-32-11-6-3-7-12-32)20-18-30-14-16-31(17-15-30)27-44-58(53,54)38-26-37-35(25-33(38)43)46-39(47-57-37)21-19-29-9-4-2-5-10-29/h2-7,9-12,14-17,25-26,28,34,36,39,44-47H,8,13,18-24,27H2,1H3,(H,50,51)/t28?,34-,36-,39-/m0/s1
• InChIKey: SMTFSALLWFRKBQ-RUXUTPASSA-N
• XLogP: 5.78
• TPSA: 175.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.46
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18600593) is (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(N[C@@H](CCc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)N[C@H](CCc2ccccc2)NS3)cc1)C(=O)OCCOc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SMTFSALLWFRKBQ-RUXUTPASSA-N. The full InChI is InChI=1S/C42H48ClN5O8S2/c1-28(40(49)48-22-8-13-36(48)41(50)51)45-34(42(52)56-24-23-55-32-11-6-3-7-12-32)20-18-30-14-16-31(17-15-30)27-44-58(53,54)38-26-37-35(25-33(38)43)46-39(47-57-37)21-19-29-9-4-2-5-10-29/h2-7,9-12,14-17,25-26,28,34,36,39,44-47H,8,13,18-24,27H2,1H3,(H,50,51)/t28?,34-,36-,39-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 850.46 g/mol, XLogP of 5.78, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-4-[4-[[[(3S)-6-chloro-3-(2-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl]sulfonylamino]methyl]phenyl]-1-oxo-1-(2-phenoxyethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18600593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).