6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate

About 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate

6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate (PubChem CID 137423355) has the molecular formula C26H37N3O10S and a molecular weight of 583.66 g/mol. Its IUPAC name is 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate.

Molecular Properties

Compound Name	6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate
PubChem CID	137423355
Molecular Formula	C26H37N3O10S
Molecular Weight	583.66 g/mol
Exact Mass	583.22
IUPAC Name	6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate
SMILES	CC(C)(CCOC(=O)CCCCC(=O)OCc1ccccc1)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChI	InChI=1S/C26H37N3O10S/c1-26(2,14-15-36-22(30)10-6-7-11-23(31)37-17-19-8-4-3-5-9-19)18-38-40(34,35)39-29-20-12-13-21(24(27)32)28(16-20)25(29)33/h3-5,8-9,20-21H,6-7,10-18H2,1-2H3,(H2,27,32)/t20-,21+/m1/s1
InChIKey	RGKHKDKOBZCGDT-RTWAWAEBSA-N
XLogP	2.20
TPSA	171.84 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	16
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate?

The IUPAC name of 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate (CID 137423355) is 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate.

What is the SMILES notation for 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate?

The canonical SMILES for 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate is CC(C)(CCOC(=O)CCCCC(=O)OCc1ccccc1)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.

What is the InChIKey of 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate?

The InChIKey is RGKHKDKOBZCGDT-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H37N3O10S/c1-26(2,14-15-36-22(30)10-6-7-11-23(31)37-17-19-8-4-3-5-9-19)18-38-40(34,35)39-29-20-12-13-21(24(27)32)28(16-20)25(29)33/h3-5,8-9,20-21H,6-7,10-18H2,1-2H3,(H2,27,32)/t20-,21+/m1/s1.

What are the key properties of 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate?

6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate has a molecular weight of 583.66 g/mol, XLogP of 2.20, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-benzyl 1-O-[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] hexanedioate is sourced from PubChem (CID 137423355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).