[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate

C25H37N3O10S — CID 135339114

IUPAC[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C25H37N3O10S/c1-24(2,14-36-22(30)20-18(34-5)8-7-9-19(20)35-6)13-25(3,4)15-37-39(32,33)38-28-16-10-11-17(21(26)29)27(12-16)23(28)31/h7-9,16-17H,10-15H2,1-6H3,(H2,26,29)/t16-,17+/m1/s1
InChIKeyLQQDFJZHDZINHK-SJORKVTESA-N
MW571.65 g/mol
LogP2.25
Rot. Bonds13

About [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate

[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate (PubChem CID 135339114) has the molecular formula C25H37N3O10S and a molecular weight of 571.65 g/mol. Its IUPAC name is [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate
PubChem CID135339114
Molecular FormulaC25H37N3O10S
Molecular Weight571.65 g/mol
Exact Mass571.22
IUPAC Name[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C25H37N3O10S/c1-24(2,14-36-22(30)20-18(34-5)8-7-9-19(20)35-6)13-25(3,4)15-37-39(32,33)38-28-16-10-11-17(21(26)29)27(12-16)23(28)31/h7-9,16-17H,10-15H2,1-6H3,(H2,26,29)/t16-,17+/m1/s1
InChIKeyLQQDFJZHDZINHK-SJORKVTESA-N
XLogP2.25
TPSA164.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate with MolForge

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Related Compounds

CID 145993391
CID 145993391
CID 175806872
CID 175806872
CID 135339036
CID 135339036
CID 135339042
CID 135339042
CID 135339054
CID 135339054
CID 135339055
CID 135339055
CID 135339061
CID 135339061
CID 135339064
CID 135339064
CID 135339096
CID 135339096
CID 135339132
CID 135339132
CID 137436562
CID 137436562
CID 140917234
CID 140917234

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
The IUPAC name of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate (CID 135339114) is [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
The InChIKey is LQQDFJZHDZINHK-SJORKVTESA-N. The full InChI is InChI=1S/C25H37N3O10S/c1-24(2,14-36-22(30)20-18(34-5)8-7-9-19(20)35-6)13-25(3,4)15-37-39(32,33)38-28-16-10-11-17(21(26)29)27(12-16)23(28)31/h7-9,16-17H,10-15H2,1-6H3,(H2,26,29)/t16-,17+/m1/s1.
What are the key properties of [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate?
[5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate has a molecular weight of 571.65 g/mol, XLogP of 2.25, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-2,2,4,4-tetramethylpentyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 135339114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).