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

C23H28ClN5O9S2 — CID 14632290

IUPAC(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[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/C23H28ClN5O9S2/c1-13(26-16(23(33)34)8-7-14-5-3-2-4-6-14)22(32)29(12-21(30)31)11-20-27-17-9-15(24)18(39(25,35)36)10-19(17)40(37,38)28-20/h2-6,9-10,13,16,20,26-28H,7-8,11-12H2,1H3,(H,30,31)(H,33,34)(H2,25,35,36)/t13-,16-,20?/m0/s1
InChIKeyXUKKFKPOLYLIDT-LRHMITQJSA-N
MW618.09 g/mol
LogP-0.01
Rot. Bonds12

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

(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 14632290) has the molecular formula C23H28ClN5O9S2 and a molecular weight of 618.09 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID14632290
Molecular FormulaC23H28ClN5O9S2
Molecular Weight618.09 g/mol
Exact Mass617.10
IUPAC Name(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESC[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/C23H28ClN5O9S2/c1-13(26-16(23(33)34)8-7-14-5-3-2-4-6-14)22(32)29(12-21(30)31)11-20-27-17-9-15(24)18(39(25,35)36)10-19(17)40(37,38)28-20/h2-6,9-10,13,16,20,26-28H,7-8,11-12H2,1H3,(H,30,31)(H,33,34)(H2,25,35,36)/t13-,16-,20?/m0/s1
InChIKeyXUKKFKPOLYLIDT-LRHMITQJSA-N
XLogP-0.01
TPSA225.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (CID 14632290) is (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is C[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)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is XUKKFKPOLYLIDT-LRHMITQJSA-N. The full InChI is InChI=1S/C23H28ClN5O9S2/c1-13(26-16(23(33)34)8-7-14-5-3-2-4-6-14)22(32)29(12-21(30)31)11-20-27-17-9-15(24)18(39(25,35)36)10-19(17)40(37,38)28-20/h2-6,9-10,13,16,20,26-28H,7-8,11-12H2,1H3,(H,30,31)(H,33,34)(H2,25,35,36)/t13-,16-,20?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(2S)-1-[carboxymethyl-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 618.09 g/mol, XLogP of -0.01, 12 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-[(6-chloro-1,1-dioxo-7-sulfamoyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 14632290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).