N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide

C28H29Cl3N2O2 — CID 133221139

IUPACN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O2/c1-3-19(2)32-28(35)26(15-20-9-5-4-6-10-20)33(18-22-11-7-8-12-24(22)30)27(34)16-21-13-14-23(29)17-25(21)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35)
InChIKeyCJMOSSWETSAOKI-UHFFFAOYSA-N
MW531.91 g/mol
LogP6.74
Rot. Bonds10

About N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133221139) has the molecular formula C28H29Cl3N2O2 and a molecular weight of 531.91 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133221139
Molecular FormulaC28H29Cl3N2O2
Molecular Weight531.91 g/mol
Exact Mass530.13
IUPAC NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H29Cl3N2O2/c1-3-19(2)32-28(35)26(15-20-9-5-4-6-10-20)33(18-22-11-7-8-12-24(22)30)27(34)16-21-13-14-23(29)17-25(21)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35)
InChIKeyCJMOSSWETSAOKI-UHFFFAOYSA-N
XLogP6.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259512
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133233821
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100534320
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259282
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133220811
2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619869
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259526
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171523
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725542
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133221141
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101555

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide (CID 133221139) is N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is CJMOSSWETSAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O2/c1-3-19(2)32-28(35)26(15-20-9-5-4-6-10-20)33(18-22-11-7-8-12-24(22)30)27(34)16-21-13-14-23(29)17-25(21)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 531.91 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133221139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).