[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate

C22H39N3O4 — CID 175211060

IUPAC[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate
SMILESC=C[C@@H]1CC[C@H](C(C)(OC(N)=O)C(C)(C)C)[C@@](NC(C)=O)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C22H39N3O4/c1-10-15-11-12-16(21(9,19(3,4)5)29-18(23)28)22(13-15,24-14(2)26)17(27)25-20(6,7)8/h10,15-16H,1,11-13H2,2-9H3,(H2,23,28)(H,24,26)(H,25,27)/t15-,16-,21?,22-/m1/s1
InChIKeyGOLMZRLGSXXJJB-KHOJCQDMSA-N
MW409.57 g/mol
LogP3.28
Rot. Bonds5

About [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate

[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 175211060) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate
PubChem CID175211060
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Name[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate
SMILESC=C[C@@H]1CC[C@H](C(C)(OC(N)=O)C(C)(C)C)[C@@](NC(C)=O)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C22H39N3O4/c1-10-15-11-12-16(21(9,19(3,4)5)29-18(23)28)22(13-15,24-14(2)26)17(27)25-20(6,7)8/h10,15-16H,1,11-13H2,2-9H3,(H2,23,28)(H,24,26)(H,25,27)/t15-,16-,21?,22-/m1/s1
InChIKeyGOLMZRLGSXXJJB-KHOJCQDMSA-N
XLogP3.28
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate (CID 175211060) is [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate is C=C[C@@H]1CC[C@H](C(C)(OC(N)=O)C(C)(C)C)[C@@](NC(C)=O)(C(=O)NC(C)(C)C)C1.
What is the InChIKey of [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate?
The InChIKey is GOLMZRLGSXXJJB-KHOJCQDMSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-10-15-11-12-16(21(9,19(3,4)5)29-18(23)28)22(13-15,24-14(2)26)17(27)25-20(6,7)8/h10,15-16H,1,11-13H2,2-9H3,(H2,23,28)(H,24,26)(H,25,27)/t15-,16-,21?,22-/m1/s1.
What are the key properties of [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate?
[2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 409.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,4R)-2-acetamido-2-(tert-butylcarbamoyl)-4-ethenylcyclohexyl]-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 175211060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).