2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate

C28H35NO5 — CID 101148936

IUPAC2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O[C@@H](C)c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C28H35NO5/c1-17(2)29(18(3)4)26(30)25-21(16-15-20-11-7-8-12-22(20)25)19(5)34-28(32)24-14-10-9-13-23(24)27(31)33-6/h7-12,15-19,23-24H,13-14H2,1-6H3/t19-,23+,24-/m0/s1
InChIKeyBQPWTQQUJADWNN-IEXUWNMDSA-N
MW465.59 g/mol
LogP5.46
Rot. Bonds7

About 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate

2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 101148936) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
PubChem CID101148936
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O[C@@H](C)c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C28H35NO5/c1-17(2)29(18(3)4)26(30)25-21(16-15-20-11-7-8-12-22(20)25)19(5)34-28(32)24-14-10-9-13-23(24)27(31)33-6/h7-12,15-19,23-24H,13-14H2,1-6H3/t19-,23+,24-/m0/s1
InChIKeyBQPWTQQUJADWNN-IEXUWNMDSA-N
XLogP5.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate (CID 101148936) is 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O[C@@H](C)c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is BQPWTQQUJADWNN-IEXUWNMDSA-N. The full InChI is InChI=1S/C28H35NO5/c1-17(2)29(18(3)4)26(30)25-21(16-15-20-11-7-8-12-22(20)25)19(5)34-28(32)24-14-10-9-13-23(24)27(31)33-6/h7-12,15-19,23-24H,13-14H2,1-6H3/t19-,23+,24-/m0/s1.
What are the key properties of 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate?
2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethyl] 1-O-methyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 101148936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).