(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride

C26H36Cl2N6O9S2 — CID 73346598

IUPAC(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C26H35ClN6O9S2.ClH/c27-17-12-20-22(13-21(17)43(29,39)40)44(41,42)32-23(31-20)14-33(15-24(34)35)25(36)18(8-4-5-11-28)30-19(26(37)38)10-9-16-6-2-1-3-7-16;/h1-3,6-7,12-13,18-19,23,30-32H,4-5,8-11,14-15,28H2,(H,34,35)(H,37,38)(H2,29,39,40);1H/t18-,19-,23?;/m0./s1
InChIKeyPUFSJOGNSTYZDI-ASSPLGMUSA-N
MW711.65 g/mol
LogP0.53
Rot. Bonds16

About (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride

(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 73346598) has the molecular formula C26H36Cl2N6O9S2 and a molecular weight of 711.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
PubChem CID73346598
Molecular FormulaC26H36Cl2N6O9S2
Molecular Weight711.65 g/mol
Exact Mass710.14
IUPAC Name(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
SMILESCl.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C26H35ClN6O9S2.ClH/c27-17-12-20-22(13-21(17)43(29,39)40)44(41,42)32-23(31-20)14-33(15-24(34)35)25(36)18(8-4-5-11-28)30-19(26(37)38)10-9-16-6-2-1-3-7-16;/h1-3,6-7,12-13,18-19,23,30-32H,4-5,8-11,14-15,28H2,(H,34,35)(H,37,38)(H2,29,39,40);1H/t18-,19-,23?;/m0./s1
InChIKeyPUFSJOGNSTYZDI-ASSPLGMUSA-N
XLogP0.53
TPSA251.32 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.65
LogP ≤ 50.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-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)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride (CID 73346598) is (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride is Cl.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
The InChIKey is PUFSJOGNSTYZDI-ASSPLGMUSA-N. The full InChI is InChI=1S/C26H35ClN6O9S2.ClH/c27-17-12-20-22(13-21(17)43(29,39)40)44(41,42)32-23(31-20)14-33(15-24(34)35)25(36)18(8-4-5-11-28)30-19(26(37)38)10-9-16-6-2-1-3-7-16;/h1-3,6-7,12-13,18-19,23,30-32H,4-5,8-11,14-15,28H2,(H,34,35)(H,37,38)(H2,29,39,40);1H/t18-,19-,23?;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride?
(2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 711.65 g/mol, XLogP of 0.53, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 73346598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).