(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide

C24H31ClN2O2 — CID 100563938

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C24H31ClN2O2/c1-6-18(4)26-24(29)19(5)27(15-20-9-11-22(25)12-10-20)23(28)14-21-8-7-16(2)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyZDSBUKMCKMGQDS-OALUTQOASA-N
MW414.98 g/mol
LogP4.83
Rot. Bonds8

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide (PubChem CID 100563938) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
PubChem CID100563938
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C24H31ClN2O2/c1-6-18(4)26-24(29)19(5)27(15-20-9-11-22(25)12-10-20)23(28)14-21-8-7-16(2)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyZDSBUKMCKMGQDS-OALUTQOASA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563912
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100546469
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100580876
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100588515
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226449
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100555458
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 100567090
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566840
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520058
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100558894
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572113
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233731

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide (CID 100563938) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide?
The InChIKey is ZDSBUKMCKMGQDS-OALUTQOASA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-6-18(4)26-24(29)19(5)27(15-20-9-11-22(25)12-10-20)23(28)14-21-8-7-16(2)17(3)13-21/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide has a molecular weight of 414.98 g/mol, XLogP of 4.83, 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-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100563938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).