[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H36N4O8S3 — CID 23388003

IUPAC[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCOC(=O)C2=C(c3cn4cnc(SC)c4s3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)cc1
InChIInChI=1S/C30H36N4O8S3/c1-6-12-33(13-7-2)45(39,40)20-10-8-19(9-11-20)29(37)41-16-42-30(38)25-22(17(3)24-23(18(4)35)27(36)34(24)25)21-14-32-15-31-26(43-5)28(32)44-21/h8-11,14-15,17-18,23-24,35H,6-7,12-13,16H2,1-5H3/t17-,18+,23+,24+/m0/s1
InChIKeyDMRBASPUAPPMML-ZERDBPEESA-N
MW676.84 g/mol
LogP3.85
Rot. Bonds13

About [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388003) has the molecular formula C30H36N4O8S3 and a molecular weight of 676.84 g/mol. Its IUPAC name is [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23388003
Molecular FormulaC30H36N4O8S3
Molecular Weight676.84 g/mol
Exact Mass676.17
IUPAC Name[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCOC(=O)C2=C(c3cn4cnc(SC)c4s3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)cc1
InChIInChI=1S/C30H36N4O8S3/c1-6-12-33(13-7-2)45(39,40)20-10-8-19(9-11-20)29(37)41-16-42-30(38)25-22(17(3)24-23(18(4)35)27(36)34(24)25)21-14-32-15-31-26(43-5)28(32)44-21/h8-11,14-15,17-18,23-24,35H,6-7,12-13,16H2,1-5H3/t17-,18+,23+,24+/m0/s1
InChIKeyDMRBASPUAPPMML-ZERDBPEESA-N
XLogP3.85
TPSA147.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388242
(4S,5R,6S)-3-(5-chloro-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611211
(4-nitrophenyl)methyl (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate
CID 131737425
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(5-methylsulfinyl-7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20611100
4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
(4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91282030
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
N-(1-aminopropan-2-yl)-4-(dipropylsulfamoyl)-N-methylbenzamide
CID 119581442
4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]benzamide
CID 51098722
3-methylbutoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 69466646
[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate
CID 56658535
ethyl 1-[4-(dipropylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 44533421

Frequently Asked Questions

What is the IUPAC name of [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388003) is [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCOC(=O)C2=C(c3cn4cnc(SC)c4s3)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N23)cc1.
What is the InChIKey of [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DMRBASPUAPPMML-ZERDBPEESA-N. The full InChI is InChI=1S/C30H36N4O8S3/c1-6-12-33(13-7-2)45(39,40)20-10-8-19(9-11-20)29(37)41-16-42-30(38)25-22(17(3)24-23(18(4)35)27(36)34(24)25)21-14-32-15-31-26(43-5)28(32)44-21/h8-11,14-15,17-18,23-24,35H,6-7,12-13,16H2,1-5H3/t17-,18+,23+,24+/m0/s1.
What are the key properties of [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 676.84 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dipropylsulfamoyl)benzoyl]oxymethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).