(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide

C23H28Cl2N2O2 — CID 100576679

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2/c1-4-16(2)26-23(29)17(3)27(15-19-11-12-20(24)14-21(19)25)22(28)13-10-18-8-6-5-7-9-18/h5-9,11-12,14,16-17H,4,10,13,15H2,1-3H3,(H,26,29)/t16-,17+/m0/s1
InChIKeyXNMRQFFUIBKNOW-DLBZAZTESA-N
MW435.40 g/mol
LogP5.26
Rot. Bonds9

About (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide (PubChem CID 100576679) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
PubChem CID100576679
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1
InChIInChI=1S/C23H28Cl2N2O2/c1-4-16(2)26-23(29)17(3)27(15-19-11-12-20(24)14-21(19)25)22(28)13-10-18-8-6-5-7-9-18/h5-9,11-12,14,16-17H,4,10,13,15H2,1-3H3,(H,26,29)/t16-,17+/m0/s1
InChIKeyXNMRQFFUIBKNOW-DLBZAZTESA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132712827
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100717397
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132705664
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132659762
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100583518
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100582982
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576177
(2R)-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100696901
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100580244
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100554862

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide (CID 100576679) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
The InChIKey is XNMRQFFUIBKNOW-DLBZAZTESA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-4-16(2)26-23(29)17(3)27(15-19-11-12-20(24)14-21(19)25)22(28)13-10-18-8-6-5-7-9-18/h5-9,11-12,14,16-17H,4,10,13,15H2,1-3H3,(H,26,29)/t16-,17+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide has a molecular weight of 435.40 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide is sourced from PubChem (CID 100576679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).