(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride

C28H39Cl3N6O9S2 — CID 73355701

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC(N(C)CCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O.Cl.Cl
InChIInChI=1S/C28H37ClN6O9S2.2ClH/c1-16(31-20(27(37)38)9-8-17-6-4-3-5-7-17)26(36)35-15-18(12-22(35)28(39)40)34(2)11-10-25-32-21-13-19(29)23(45(30,41)42)14-24(21)46(43,44)33-25;;/h3-7,13-14,16,18,20,22,25,31-33H,8-12,15H2,1-2H3,(H,37,38)(H,39,40)(H2,30,41,42);2*1H/t16-,18?,20-,22-,25?;;/m0../s1
InChIKeyBBUYDXYWBVFPBE-KKRZUKNXSA-N
MW774.15 g/mol
LogP1.30
Rot. Bonds13

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

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride (PubChem CID 73355701) has the molecular formula C28H39Cl3N6O9S2 and a molecular weight of 774.15 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride
PubChem CID73355701
Molecular FormulaC28H39Cl3N6O9S2
Molecular Weight774.15 g/mol
Exact Mass772.13
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC(N(C)CCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O.Cl.Cl
InChIInChI=1S/C28H37ClN6O9S2.2ClH/c1-16(31-20(27(37)38)9-8-17-6-4-3-5-7-17)26(36)35-15-18(12-22(35)28(39)40)34(2)11-10-25-32-21-13-19(29)23(45(30,41)42)14-24(21)46(43,44)33-25;;/h3-7,13-14,16,18,20,22,25,31-33H,8-12,15H2,1-2H3,(H,37,38)(H,39,40)(H2,30,41,42);2*1H/t16-,18?,20-,22-,25?;;/m0../s1
InChIKeyBBUYDXYWBVFPBE-KKRZUKNXSA-N
XLogP1.30
TPSA228.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.15
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

CID 44147212
CID 44147212
CID 14654588
CID 14654588
CID 13537762
CID 13537762
CID 14632298
CID 14632298
CID 14632311
CID 14632311
CID 14654585
CID 14654585
CID 14654601
CID 14654601
CID 73346598
CID 73346598
CID 24847772
CID 24847772
CID 13605243
CID 13605243
CID 44287851
CID 44287851
CID 9831269
CID 9831269

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride (CID 73355701) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC(N(C)CCC2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)C[C@H]1C(=O)O.Cl.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride?
The InChIKey is BBUYDXYWBVFPBE-KKRZUKNXSA-N. The full InChI is InChI=1S/C28H37ClN6O9S2.2ClH/c1-16(31-20(27(37)38)9-8-17-6-4-3-5-7-17)26(36)35-15-18(12-22(35)28(39)40)34(2)11-10-25-32-21-13-19(29)23(45(30,41)42)14-24(21)46(43,44)33-25;;/h3-7,13-14,16,18,20,22,25,31-33H,8-12,15H2,1-2H3,(H,37,38)(H,39,40)(H2,30,41,42);2*1H/t16-,18?,20-,22-,25?;;/m0../s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride has a molecular weight of 774.15 g/mol, XLogP of 1.30, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)ethyl-methylamino]pyrrolidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 73355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).