(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride

C25H33Cl2N5O9S2 — CID 14632298

IUPAC(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)O.Cl
InChIInChI=1S/C25H32ClN5O9S2.ClH/c1-15(28-18(25(35)36)10-9-16-6-3-2-4-7-16)24(34)31(14-23(32)33)11-5-8-22-29-19-12-17(26)20(41(27,37)38)13-21(19)42(39,40)30-22;/h2-4,6-7,12-13,15,18,22,28-30H,5,8-11,14H2,1H3,(H,32,33)(H,35,36)(H2,27,37,38);1H/t15-,18-,22?;/m0./s1
InChIKeyYJWBZRZGVGLYKJ-JNDAYTCCSA-N
MW682.60 g/mol
LogP1.20
Rot. Bonds14

About (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride

(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 14632298) has the molecular formula C25H33Cl2N5O9S2 and a molecular weight of 682.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
PubChem CID14632298
Molecular FormulaC25H33Cl2N5O9S2
Molecular Weight682.60 g/mol
Exact Mass681.11
IUPAC Name(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)O.Cl
InChIInChI=1S/C25H32ClN5O9S2.ClH/c1-15(28-18(25(35)36)10-9-16-6-3-2-4-7-16)24(34)31(14-23(32)33)11-5-8-22-29-19-12-17(26)20(41(27,37)38)13-21(19)42(39,40)30-22;/h2-4,6-7,12-13,15,18,22,28-30H,5,8-11,14H2,1H3,(H,32,33)(H,35,36)(H2,27,37,38);1H/t15-,18-,22?;/m0./s1
InChIKeyYJWBZRZGVGLYKJ-JNDAYTCCSA-N
XLogP1.20
TPSA225.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride (CID 14632298) is (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The InChIKey is YJWBZRZGVGLYKJ-JNDAYTCCSA-N. The full InChI is InChI=1S/C25H32ClN5O9S2.ClH/c1-15(28-18(25(35)36)10-9-16-6-3-2-4-7-16)24(34)31(14-23(32)33)11-5-8-22-29-19-12-17(26)20(41(27,37)38)13-21(19)42(39,40)30-22;/h2-4,6-7,12-13,15,18,22,28-30H,5,8-11,14H2,1H3,(H,32,33)(H,35,36)(H2,27,37,38);1H/t15-,18-,22?;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
(2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 682.60 g/mol, XLogP of 1.20, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[carboxymethyl-[3-(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)propyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 14632298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).