N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide

C29H33ClN2O3 — CID 133148348

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H33ClN2O3/c1-29(2,3)31-28(34)26(18-21-9-6-5-7-10-21)32(20-23-11-8-12-24(30)17-23)27(33)19-22-13-15-25(35-4)16-14-22/h5-17,26H,18-20H2,1-4H3,(H,31,34)
InChIKeyJPOQEGLYJBVGFS-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.45
Rot. Bonds9

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133148348) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133148348
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C29H33ClN2O3/c1-29(2,3)31-28(34)26(18-21-9-6-5-7-10-21)32(20-23-11-8-12-24(30)17-23)27(33)19-22-13-15-25(35-4)16-14-22/h5-17,26H,18-20H2,1-4H3,(H,31,34)
InChIKeyJPOQEGLYJBVGFS-UHFFFAOYSA-N
XLogP5.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147683
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198209
N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198117
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 133148404
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133148368
N-tert-butyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133147087
N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenylpropanamide
CID 133148369
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133198206
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100705582
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148084
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132711821
(2R)-N-tert-butyl-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111799

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide (CID 133148348) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide is COc1ccc(CC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JPOQEGLYJBVGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-29(2,3)31-28(34)26(18-21-9-6-5-7-10-21)32(20-23-11-8-12-24(30)17-23)27(33)19-22-13-15-25(35-4)16-14-22/h5-17,26H,18-20H2,1-4H3,(H,31,34).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 493.05 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133148348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).