N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C33H40Cl2N2O2 — CID 133206870

IUPACN-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40Cl2N2O2/c1-5-6-20-36-32(39)30(21-25-10-8-7-9-11-25)37(23-26-15-18-28(34)22-29(26)35)31(38)19-14-24-12-16-27(17-13-24)33(2,3)4/h7-13,15-18,22,30H,5-6,14,19-21,23H2,1-4H3,(H,36,39)
InChIKeyMPDCAHOOWIEYRL-UHFFFAOYSA-N
MW567.60 g/mol
LogP7.78
Rot. Bonds12

About N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133206870) has the molecular formula C33H40Cl2N2O2 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133206870
Molecular FormulaC33H40Cl2N2O2
Molecular Weight567.60 g/mol
Exact Mass566.25
IUPAC NameN-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H40Cl2N2O2/c1-5-6-20-36-32(39)30(21-25-10-8-7-9-11-25)37(23-26-15-18-28(34)22-29(26)35)31(38)19-14-24-12-16-27(17-13-24)33(2,3)4/h7-13,15-18,22,30H,5-6,14,19-21,23H2,1-4H3,(H,36,39)
InChIKeyMPDCAHOOWIEYRL-UHFFFAOYSA-N
XLogP7.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015
2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173790
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100688490
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694421
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100688664
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641799
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100641788
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133231734
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100686165
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152720

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133206870) is N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MPDCAHOOWIEYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N2O2/c1-5-6-20-36-32(39)30(21-25-10-8-7-9-11-25)37(23-26-15-18-28(34)22-29(26)35)31(38)19-14-24-12-16-27(17-13-24)33(2,3)4/h7-13,15-18,22,30H,5-6,14,19-21,23H2,1-4H3,(H,36,39).
What are the key properties of N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 567.60 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133206870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).