(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

C28H36Cl2N2O3 — CID 100586413

IUPAC(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C28H36Cl2N2O3/c1-3-26(28(34)31-21-9-5-4-6-10-21)32(19-23-24(29)11-7-12-25(23)30)27(33)13-8-18-35-22-16-14-20(2)15-17-22/h7,11-12,14-17,21,26H,3-6,8-10,13,18-19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyKIFULMBBKFUBDN-SANMLTNESA-N
MW519.51 g/mol
LogP6.72
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (PubChem CID 100586413) has the molecular formula C28H36Cl2N2O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
PubChem CID100586413
Molecular FormulaC28H36Cl2N2O3
Molecular Weight519.51 g/mol
Exact Mass518.21
IUPAC Name(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C28H36Cl2N2O3/c1-3-26(28(34)31-21-9-5-4-6-10-21)32(19-23-24(29)11-7-12-25(23)30)27(33)13-8-18-35-22-16-14-20(2)15-17-22/h7,11-12,14-17,21,26H,3-6,8-10,13,18-19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyKIFULMBBKFUBDN-SANMLTNESA-N
XLogP6.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
CID 132615589
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132945433
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100587342
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100582282
2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619042
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132632480
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
CID 100586923
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132618215
(2R)-N-cyclohexyl-2-[4-(4-methylphenoxy)butanoyl-(2-phenylethyl)amino]butanamide
CID 100606400

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (CID 100586413) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The InChIKey is KIFULMBBKFUBDN-SANMLTNESA-N. The full InChI is InChI=1S/C28H36Cl2N2O3/c1-3-26(28(34)31-21-9-5-4-6-10-21)32(19-23-24(29)11-7-12-25(23)30)27(33)13-8-18-35-22-16-14-20(2)15-17-22/h7,11-12,14-17,21,26H,3-6,8-10,13,18-19H2,1-2H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide has a molecular weight of 519.51 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 100586413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).