4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid

C24H34ClN3O10S — CID 137423336

IUPAC4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid
SMILESCOc1c(Cl)c(OS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(N)=O)c(CC(C)(C)C(C)(C)C)c(OC)c1C(=O)O
InChIInChI=1S/C24H34ClN3O10S/c1-23(2,3)24(4,5)10-13-17(35-6)15(21(30)31)19(36-7)16(25)18(13)37-39(33,34)38-28-12-8-9-14(20(26)29)27(11-12)22(28)32/h12,14H,8-11H2,1-7H3,(H2,26,29)(H,30,31)/t12-,14+/m1/s1
InChIKeyLKIIDUHPPMABSQ-OCCSQVGLSA-N
MW592.07 g/mol
LogP2.98
Rot. Bonds10

About 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid

4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid (PubChem CID 137423336) has the molecular formula C24H34ClN3O10S and a molecular weight of 592.07 g/mol. Its IUPAC name is 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid
PubChem CID137423336
Molecular FormulaC24H34ClN3O10S
Molecular Weight592.07 g/mol
Exact Mass591.17
IUPAC Name4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid
SMILESCOc1c(Cl)c(OS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(N)=O)c(CC(C)(C)C(C)(C)C)c(OC)c1C(=O)O
InChIInChI=1S/C24H34ClN3O10S/c1-23(2,3)24(4,5)10-13-17(35-6)15(21(30)31)19(36-7)16(25)18(13)37-39(33,34)38-28-12-8-9-14(20(26)29)27(11-12)22(28)32/h12,14H,8-11H2,1-7H3,(H2,26,29)(H,30,31)/t12-,14+/m1/s1
InChIKeyLKIIDUHPPMABSQ-OCCSQVGLSA-N
XLogP2.98
TPSA175.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
CID 135339042
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
CID 135339064
4-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl]-3-chloro-2,6-dimethoxybenzoic acid
CID 152376327
[4-[(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
CID 154606540
[3-[(2-Carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
CID 154606544
[4-[[(4S,7S)-4-carbamoyl-3,7-dimethyl-2-oxo-1,3-diazepan-1-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
CID 173786261
[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,3,3-tetramethylbutyl] 3-chloro-2,6-dimethoxybenzoate
CID 175763789
[1-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2-dimethylpropyl] 3-chloro-2,6-dimethoxybenzoate
CID 175763824

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid?
The IUPAC name of 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid (CID 137423336) is 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid.
What is the SMILES notation for 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid?
The canonical SMILES for 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid is COc1c(Cl)c(OS(=O)(=O)ON2C(=O)N3C[C@H]2CC[C@H]3C(N)=O)c(CC(C)(C)C(C)(C)C)c(OC)c1C(=O)O.
What is the InChIKey of 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid?
The InChIKey is LKIIDUHPPMABSQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C24H34ClN3O10S/c1-23(2,3)24(4,5)10-13-17(35-6)15(21(30)31)19(36-7)16(25)18(13)37-39(33,34)38-28-12-8-9-14(20(26)29)27(11-12)22(28)32/h12,14H,8-11H2,1-7H3,(H2,26,29)(H,30,31)/t12-,14+/m1/s1.
What are the key properties of 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid?
4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid has a molecular weight of 592.07 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3-chloro-2,6-dimethoxy-5-(2,2,3,3-tetramethylbutyl)benzoic acid is sourced from PubChem (CID 137423336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).