(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C27H36N2O4 — CID 100535664

IUPAC(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1OC
InChIInChI=1S/C27H36N2O4/c1-4-23(27(31)28-22-13-6-5-7-14-22)29(18-21-12-10-11-20(2)17-21)26(30)19-33-25-16-9-8-15-24(25)32-3/h8-12,15-17,22-23H,4-7,13-14,18-19H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyNMJVULWNMQMGFN-QHCPKHFHSA-N
MW452.60 g/mol
LogP4.64
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100535664) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100535664
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1OC
InChIInChI=1S/C27H36N2O4/c1-4-23(27(31)28-22-13-6-5-7-14-22)29(18-21-12-10-11-20(2)17-21)26(30)19-33-25-16-9-8-15-24(25)32-3/h8-12,15-17,22-23H,4-7,13-14,18-19H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyNMJVULWNMQMGFN-QHCPKHFHSA-N
XLogP4.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132615744
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132612918
2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710381
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100576031
N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132611757
N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132613118
N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132947792
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 100592578
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132947939
(2S)-2-[benzyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100522106
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132612049

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100535664) is (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1OC.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is NMJVULWNMQMGFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-23(27(31)28-22-13-6-5-7-14-22)29(18-21-12-10-11-20(2)17-21)26(30)19-33-25-16-9-8-15-24(25)32-3/h8-12,15-17,22-23H,4-7,13-14,18-19H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 452.60 g/mol, XLogP of 4.64, 10 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-(2-methoxyphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100535664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).