(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide

C26H34Cl2N2O3 — CID 100583364

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C26H34Cl2N2O3/c1-7-17(2)29-25(32)18(3)30(15-19-12-13-20(27)14-22(19)28)24(31)16-33-23-11-9-8-10-21(23)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)/t17-,18+/m1/s1
InChIKeyLNNDQFUWYYYKGS-MSOLQXFVSA-N
MW493.48 g/mol
LogP6.00
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide (PubChem CID 100583364) has the molecular formula C26H34Cl2N2O3 and a molecular weight of 493.48 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
PubChem CID100583364
Molecular FormulaC26H34Cl2N2O3
Molecular Weight493.48 g/mol
Exact Mass492.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C26H34Cl2N2O3/c1-7-17(2)29-25(32)18(3)30(15-19-12-13-20(27)14-22(19)28)24(31)16-33-23-11-9-8-10-21(23)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)/t17-,18+/m1/s1
InChIKeyLNNDQFUWYYYKGS-MSOLQXFVSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725224
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132945397
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100581289
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132619997
N-butan-2-yl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132945422
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100575930
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100583258
N-butan-2-yl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132947101
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 100580519
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100575996
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132713849
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide (CID 100583364) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is LNNDQFUWYYYKGS-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H34Cl2N2O3/c1-7-17(2)29-25(32)18(3)30(15-19-12-13-20(27)14-22(19)28)24(31)16-33-23-11-9-8-10-21(23)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 493.48 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100583364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).