(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

C29H40N2O4 — CID 100598727

IUPAC(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C29H40N2O4/c1-4-27(29(33)30-24-9-6-5-7-10-24)31(21-23-14-18-25(34-3)19-15-23)28(32)11-8-20-35-26-16-12-22(2)13-17-26/h12-19,24,27H,4-11,20-21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyKCLLTJNETWFWEA-HHHXNRCGSA-N
MW480.65 g/mol
LogP5.42
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (PubChem CID 100598727) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
PubChem CID100598727
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C29H40N2O4/c1-4-27(29(33)30-24-9-6-5-7-10-24)31(21-23-14-18-25(34-3)19-15-23)28(32)11-8-20-35-26-16-12-22(2)13-17-26/h12-19,24,27H,4-11,20-21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyKCLLTJNETWFWEA-HHHXNRCGSA-N
XLogP5.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598750
2-[benzyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-cyclohexylbutanamide
CID 132614951
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132617662
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100514801
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100594617
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560334
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100586413
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132615289

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide (CID 100598727) is (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
The InChIKey is KCLLTJNETWFWEA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-4-27(29(33)30-24-9-6-5-7-10-24)31(21-23-14-18-25(34-3)19-15-23)28(32)11-8-20-35-26-16-12-22(2)13-17-26/h12-19,24,27H,4-11,20-21H2,1-3H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide has a molecular weight of 480.65 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide is sourced from PubChem (CID 100598727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).