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

C28H36Cl2N2O4 — CID 100573867

IUPAC(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C28H36Cl2N2O4/c1-3-26(28(34)31-22-8-5-4-6-9-22)32(19-20-11-12-21(29)18-25(20)30)27(33)10-7-17-36-24-15-13-23(35-2)14-16-24/h11-16,18,22,26H,3-10,17,19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyPRXUUEJVQFAVOD-SANMLTNESA-N
MW535.51 g/mol
LogP6.42
Rot. Bonds12

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

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide (PubChem CID 100573867) has the molecular formula C28H36Cl2N2O4 and a molecular weight of 535.51 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
PubChem CID100573867
Molecular FormulaC28H36Cl2N2O4
Molecular Weight535.51 g/mol
Exact Mass534.21
IUPAC Name(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C28H36Cl2N2O4/c1-3-26(28(34)31-22-8-5-4-6-9-22)32(19-20-11-12-21(29)18-25(20)30)27(33)10-7-17-36-24-15-13-23(35-2)14-16-24/h11-16,18,22,26H,3-10,17,19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyPRXUUEJVQFAVOD-SANMLTNESA-N
XLogP6.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide with MolForge

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Related Compounds

2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100573855
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679274
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750
(2R)-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 100587776
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132617662
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100722174
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 100574201
N-cyclohexyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132618164
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 132620007
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide (CID 100573867) is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
The InChIKey is PRXUUEJVQFAVOD-SANMLTNESA-N. The full InChI is InChI=1S/C28H36Cl2N2O4/c1-3-26(28(34)31-22-8-5-4-6-9-22)32(19-20-11-12-21(29)18-25(20)30)27(33)10-7-17-36-24-15-13-23(35-2)14-16-24/h11-16,18,22,26H,3-10,17,19H2,1-2H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide has a molecular weight of 535.51 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 100573867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).