[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate

C24H35N3O8S — CID 147750588

IUPAC[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate
SMILESCC(C)(CCOC(=O)C12CC3CC4CC(C1)C3C42)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C24H35N3O8S/c1-23(2,5-6-33-21(29)24-9-14-7-13-8-15(10-24)18(14)19(13)24)12-34-36(31,32)35-27-16-3-4-17(20(25)28)26(11-16)22(27)30/h13-19H,3-12H2,1-2H3,(H2,25,28)/t13?,14?,15?,16-,17+,18?,19?,24?/m1/s1
InChIKeyHCCVBZPPXPYJLZ-TUJIJGAASA-N
MW525.62 g/mol
LogP1.58
Rot. Bonds10

About [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate

[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate (PubChem CID 147750588) has the molecular formula C24H35N3O8S and a molecular weight of 525.62 g/mol. Its IUPAC name is [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate
PubChem CID147750588
Molecular FormulaC24H35N3O8S
Molecular Weight525.62 g/mol
Exact Mass525.21
IUPAC Name[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate
SMILESCC(C)(CCOC(=O)C12CC3CC4CC(C1)C3C42)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O
InChIInChI=1S/C24H35N3O8S/c1-23(2,5-6-33-21(29)24-9-14-7-13-8-15(10-24)18(14)19(13)24)12-34-36(31,32)35-27-16-3-4-17(20(25)28)26(11-16)22(27)30/h13-19H,3-12H2,1-2H3,(H2,25,28)/t13?,14?,15?,16-,17+,18?,19?,24?/m1/s1
InChIKeyHCCVBZPPXPYJLZ-TUJIJGAASA-N
XLogP1.58
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate with MolForge

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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]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate?
The IUPAC name of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate (CID 147750588) is [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate.
What is the SMILES notation for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate?
The canonical SMILES for [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate is CC(C)(CCOC(=O)C12CC3CC4CC(C1)C3C42)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O.
What is the InChIKey of [4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate?
The InChIKey is HCCVBZPPXPYJLZ-TUJIJGAASA-N. The full InChI is InChI=1S/C24H35N3O8S/c1-23(2,5-6-33-21(29)24-9-14-7-13-8-15(10-24)18(14)19(13)24)12-34-36(31,32)35-27-16-3-4-17(20(25)28)26(11-16)22(27)30/h13-19H,3-12H2,1-2H3,(H2,25,28)/t13?,14?,15?,16-,17+,18?,19?,24?/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]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate?
[4-[[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyloxy]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3,3-dimethylbutyl] tetracyclo[5.2.1.03,8.05,9]decane-1-carboxylate is sourced from PubChem (CID 147750588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).