(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C30H33BrCl2N2O3 — CID 100695063

IUPAC(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C30H33BrCl2N2O3/c1-4-5-13-34-30(37)27(17-22-9-7-6-8-10-22)35(18-23-11-12-25(32)26(33)16-23)28(36)19-38-24-14-20(2)29(31)21(3)15-24/h6-12,14-16,27H,4-5,13,17-19H2,1-3H3,(H,34,37)/t27-/m1/s1
InChIKeyNITSXRPLPPHQTP-HHHXNRCGSA-N
MW620.42 g/mol
LogP7.31
Rot. Bonds12

About (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100695063) has the molecular formula C30H33BrCl2N2O3 and a molecular weight of 620.42 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100695063
Molecular FormulaC30H33BrCl2N2O3
Molecular Weight620.42 g/mol
Exact Mass618.11
IUPAC Name(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C30H33BrCl2N2O3/c1-4-5-13-34-30(37)27(17-22-9-7-6-8-10-22)35(18-23-11-12-25(32)26(33)16-23)28(36)19-38-24-14-20(2)29(31)21(3)15-24/h6-12,14-16,27H,4-5,13,17-19H2,1-3H3,(H,34,37)/t27-/m1/s1
InChIKeyNITSXRPLPPHQTP-HHHXNRCGSA-N
XLogP7.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.42
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207253
2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207081
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133207248
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100697178
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251484
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536703
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100688824
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133256112
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206220
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100695441
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630548

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100695063) is (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is NITSXRPLPPHQTP-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33BrCl2N2O3/c1-4-5-13-34-30(37)27(17-22-9-7-6-8-10-22)35(18-23-11-12-25(32)26(33)16-23)28(36)19-38-24-14-20(2)29(31)21(3)15-24/h6-12,14-16,27H,4-5,13,17-19H2,1-3H3,(H,34,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 620.42 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100695063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).