[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate

C23H31N3O6 — CID 118600734

IUPAC[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
SMILESCCCCC[C@@H]1N(C(=O)c2ccccc2C(N)=O)[C@@]12NC(=O)OCC(C)(C)[C@@H]2OC(C)=O
InChIInChI=1S/C23H31N3O6/c1-5-6-7-12-17-23(20(32-14(2)27)22(3,4)13-31-21(30)25-23)26(17)19(29)16-11-9-8-10-15(16)18(24)28/h8-11,17,20H,5-7,12-13H2,1-4H3,(H2,24,28)(H,25,30)/t17-,20-,23-,26?/m0/s1
InChIKeyLGOIQVRUJOBISA-SBDCLJQQSA-N
MW445.52 g/mol
LogP2.58
Rot. Bonds7

About [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate

[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate (PubChem CID 118600734) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
PubChem CID118600734
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
SMILESCCCCC[C@@H]1N(C(=O)c2ccccc2C(N)=O)[C@@]12NC(=O)OCC(C)(C)[C@@H]2OC(C)=O
InChIInChI=1S/C23H31N3O6/c1-5-6-7-12-17-23(20(32-14(2)27)22(3,4)13-31-21(30)25-23)26(17)19(29)16-11-9-8-10-15(16)18(24)28/h8-11,17,20H,5-7,12-13H2,1-4H3,(H2,24,28)(H,25,30)/t17-,20-,23-,26?/m0/s1
InChIKeyLGOIQVRUJOBISA-SBDCLJQQSA-N
XLogP2.58
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate (CID 118600734) is [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate is CCCCC[C@@H]1N(C(=O)c2ccccc2C(N)=O)[C@@]12NC(=O)OCC(C)(C)[C@@H]2OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
The InChIKey is LGOIQVRUJOBISA-SBDCLJQQSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-5-6-7-12-17-23(20(32-14(2)27)22(3,4)13-31-21(30)25-23)26(17)19(29)16-11-9-8-10-15(16)18(24)28/h8-11,17,20H,5-7,12-13H2,1-4H3,(H2,24,28)(H,25,30)/t17-,20-,23-,26?/m0/s1.
What are the key properties of [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate has a molecular weight of 445.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate is sourced from PubChem (CID 118600734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).