(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

C29H40N2O3 — CID 100528386

IUPAC(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C29H40N2O3/c1-5-25(28(33)30-23-16-10-7-11-17-23)31(20-22-14-8-6-9-15-22)27(32)21-34-26-19-13-12-18-24(26)29(2,3)4/h6,8-9,12-15,18-19,23,25H,5,7,10-11,16-17,20-21H2,1-4H3,(H,30,33)/t25-/m0/s1
InChIKeyIPAKKRNFBVVCDR-VWLOTQADSA-N
MW464.65 g/mol
LogP5.62
Rot. Bonds9

About (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100528386) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100528386
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C29H40N2O3/c1-5-25(28(33)30-23-16-10-7-11-17-23)31(20-22-14-8-6-9-15-22)27(32)21-34-26-19-13-12-18-24(26)29(2,3)4/h6,8-9,12-15,18-19,23,25H,5,7,10-11,16-17,20-21H2,1-4H3,(H,30,33)/t25-/m0/s1
InChIKeyIPAKKRNFBVVCDR-VWLOTQADSA-N
XLogP5.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132614690
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548825
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132986132
(2S)-2-[benzyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100522106
(2R)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100542885
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132610374
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177538
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617422
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide (CID 100528386) is (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is IPAKKRNFBVVCDR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-5-25(28(33)30-23-16-10-7-11-17-23)31(20-22-14-8-6-9-15-22)27(32)21-34-26-19-13-12-18-24(26)29(2,3)4/h6,8-9,12-15,18-19,23,25H,5,7,10-11,16-17,20-21H2,1-4H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 464.65 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100528386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).