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

C23H28Cl2N2O2 — CID 100549705

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O2/c1-5-16(3)26-23(29)17(4)27(14-18-8-6-15(2)7-9-18)22(28)12-19-10-11-20(24)13-21(19)25/h6-11,13,16-17H,5,12,14H2,1-4H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyGIWWWGRXDBPHTL-IRXDYDNUSA-N
MW435.40 g/mol
LogP5.18
Rot. Bonds8

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 100549705) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID100549705
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O2/c1-5-16(3)26-23(29)17(4)27(14-18-8-6-15(2)7-9-18)22(28)12-19-10-11-20(24)13-21(19)25/h6-11,13,16-17H,5,12,14H2,1-4H3,(H,26,29)/t16-,17-/m0/s1
InChIKeyGIWWWGRXDBPHTL-IRXDYDNUSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100582087
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132666496
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624435
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132659728
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100580244
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100580876
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566814
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132709223
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100599446
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549776
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100609028

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 100549705) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is GIWWWGRXDBPHTL-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-5-16(3)26-23(29)17(4)27(14-18-8-6-15(2)7-9-18)22(28)12-19-10-11-20(24)13-21(19)25/h6-11,13,16-17H,5,12,14H2,1-4H3,(H,26,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 435.40 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100549705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).