(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide

C30H34Cl2N2O3 — CID 100626910

IUPAC(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C30H34Cl2N2O3/c1-4-5-14-33-30(36)27(18-23-10-7-6-8-11-23)34(19-24-12-9-13-25(31)17-24)28(35)20-37-26-15-21(2)29(32)22(3)16-26/h6-13,15-17,27H,4-5,14,18-20H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyMVADQUOJUQZXPX-MHZLTWQESA-N
MW541.52 g/mol
LogP6.55
Rot. Bonds12

About (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100626910) has the molecular formula C30H34Cl2N2O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100626910
Molecular FormulaC30H34Cl2N2O3
Molecular Weight541.52 g/mol
Exact Mass540.19
IUPAC Name(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C30H34Cl2N2O3/c1-4-5-14-33-30(36)27(18-23-10-7-6-8-11-23)34(19-24-12-9-13-25(31)17-24)28(35)20-37-26-15-21(2)29(32)22(3)16-26/h6-13,15-17,27H,4-5,14,18-20H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyMVADQUOJUQZXPX-MHZLTWQESA-N
XLogP6.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.55
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

(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206220
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100626798
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630548
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618367
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258652
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258302
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100641369
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201132

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100626910) is (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MVADQUOJUQZXPX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34Cl2N2O3/c1-4-5-14-33-30(36)27(18-23-10-7-6-8-11-23)34(19-24-12-9-13-25(31)17-24)28(35)20-37-26-15-21(2)29(32)22(3)16-26/h6-13,15-17,27H,4-5,14,18-20H2,1-3H3,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 541.52 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100626910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).