4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide

C33H50BrN3O4 — CID 158390809

IUPAC4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide
SMILESCC(C)(O)CCBr.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C1=Cc2ccccc2C1CCC(C)(C)O
InChIInChI=1S/C28H39N3O3.C5H11BrO/c1-18(2)15-20(17-29)30-26(32)23-11-7-8-12-25(23)31-27(33)24-16-19-9-5-6-10-21(19)22(24)13-14-28(3,4)34;1-5(2,7)3-4-6/h5-6,9-10,16,18,20,22-23,25,34H,7-8,11-15H2,1-4H3,(H,30,32)(H,31,33);7H,3-4H2,1-2H3/t20-,22?,23+,25-;/m0./s1
InChIKeyGWYAWRPTRRHGSA-ABFQXRHVSA-N
MW632.68 g/mol
LogP5.99
Rot. Bonds11

About 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide

4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide (PubChem CID 158390809) has the molecular formula C33H50BrN3O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide
PubChem CID158390809
Molecular FormulaC33H50BrN3O4
Molecular Weight632.68 g/mol
Exact Mass631.30
IUPAC Name4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide
SMILESCC(C)(O)CCBr.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C1=Cc2ccccc2C1CCC(C)(C)O
InChIInChI=1S/C28H39N3O3.C5H11BrO/c1-18(2)15-20(17-29)30-26(32)23-11-7-8-12-25(23)31-27(33)24-16-19-9-5-6-10-21(19)22(24)13-14-28(3,4)34;1-5(2,7)3-4-6/h5-6,9-10,16,18,20,22-23,25,34H,7-8,11-15H2,1-4H3,(H,30,32)(H,31,33);7H,3-4H2,1-2H3/t20-,22?,23+,25-;/m0./s1
InChIKeyGWYAWRPTRRHGSA-ABFQXRHVSA-N
XLogP5.99
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide?
The IUPAC name of 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide (CID 158390809) is 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide.
What is the SMILES notation for 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide?
The canonical SMILES for 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide is CC(C)(O)CCBr.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C1=Cc2ccccc2C1CCC(C)(C)O.
What is the InChIKey of 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide?
The InChIKey is GWYAWRPTRRHGSA-ABFQXRHVSA-N. The full InChI is InChI=1S/C28H39N3O3.C5H11BrO/c1-18(2)15-20(17-29)30-26(32)23-11-7-8-12-25(23)31-27(33)24-16-19-9-5-6-10-21(19)22(24)13-14-28(3,4)34;1-5(2,7)3-4-6/h5-6,9-10,16,18,20,22-23,25,34H,7-8,11-15H2,1-4H3,(H,30,32)(H,31,33);7H,3-4H2,1-2H3/t20-,22?,23+,25-;/m0./s1.
What are the key properties of 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide?
4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide has a molecular weight of 632.68 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylbutan-2-ol;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(3-hydroxy-3-methylbutyl)-1H-indene-2-carboxamide is sourced from PubChem (CID 158390809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).