(8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C30H39ClN5O8PS4 — CID 18605980

IUPAC(8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCN1Sc2cc(S(=O)(=O)NCc3ccccc3)c(Cl)cc2NC1CC(=O)NCCCCP(=O)(O)CC(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C30H39ClN5O8PS4/c1-35-26(34-22-13-21(31)25(14-24(22)48-35)49(43,44)33-17-20-7-3-2-4-8-20)15-27(37)32-9-5-6-10-45(41,42)18-28(38)36-19-30(46-11-12-47-30)16-23(36)29(39)40/h2-4,7-8,13-14,23,26,33-34H,5-6,9-12,15-19H2,1H3,(H,32,37)(H,39,40)(H,41,42)/t23-,26?/m0/s1
InChIKeyMMAMJXCALOLRJP-ZZHFZYNASA-N
MW792.36 g/mol
LogP3.93
Rot. Bonds14

About (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 18605980) has the molecular formula C30H39ClN5O8PS4 and a molecular weight of 792.36 g/mol. Its IUPAC name is (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID18605980
Molecular FormulaC30H39ClN5O8PS4
Molecular Weight792.36 g/mol
Exact Mass791.11
IUPAC Name(8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCN1Sc2cc(S(=O)(=O)NCc3ccccc3)c(Cl)cc2NC1CC(=O)NCCCCP(=O)(O)CC(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C30H39ClN5O8PS4/c1-35-26(34-22-13-21(31)25(14-24(22)48-35)49(43,44)33-17-20-7-3-2-4-8-20)15-27(37)32-9-5-6-10-45(41,42)18-28(38)36-19-30(46-11-12-47-30)16-23(36)29(39)40/h2-4,7-8,13-14,23,26,33-34H,5-6,9-12,15-19H2,1H3,(H,32,37)(H,39,40)(H,41,42)/t23-,26?/m0/s1
InChIKeyMMAMJXCALOLRJP-ZZHFZYNASA-N
XLogP3.93
TPSA185.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.36
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 18605980) is (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is CN1Sc2cc(S(=O)(=O)NCc3ccccc3)c(Cl)cc2NC1CC(=O)NCCCCP(=O)(O)CC(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.
What is the InChIKey of (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is MMAMJXCALOLRJP-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H39ClN5O8PS4/c1-35-26(34-22-13-21(31)25(14-24(22)48-35)49(43,44)33-17-20-7-3-2-4-8-20)15-27(37)32-9-5-6-10-45(41,42)18-28(38)36-19-30(46-11-12-47-30)16-23(36)29(39)40/h2-4,7-8,13-14,23,26,33-34H,5-6,9-12,15-19H2,1H3,(H,32,37)(H,39,40)(H,41,42)/t23-,26?/m0/s1.
What are the key properties of (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 792.36 g/mol, XLogP of 3.93, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[4-[[2-[7-(benzylsulfamoyl)-6-chloro-2-methyl-3,4-dihydro-1,2,4-benzothiadiazin-3-yl]acetyl]amino]butyl-hydroxyphosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 18605980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).