(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C23H28ClFN2O2 — CID 100712783

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClFN2O2/c1-4-16(3)26-23(29)21(5-2)27(15-18-8-12-20(25)13-9-18)22(28)14-17-6-10-19(24)11-7-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21-/m0/s1
InChIKeyVHYIGVFCTJJENO-KKSFZXQISA-N
MW418.94 g/mol
LogP4.74
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100712783) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100712783
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClFN2O2/c1-4-16(3)26-23(29)21(5-2)27(15-18-8-12-20(25)13-9-18)22(28)14-17-6-10-19(24)11-7-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21-/m0/s1
InChIKeyVHYIGVFCTJJENO-KKSFZXQISA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703797
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572113
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100683112
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100725426
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 132717790
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100716275
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132708841
2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-methylbutanamide
CID 132656685
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100697883

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100712783) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is VHYIGVFCTJJENO-KKSFZXQISA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-4-16(3)26-23(29)21(5-2)27(15-18-8-12-20(25)13-9-18)22(28)14-17-6-10-19(24)11-7-17/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 418.94 g/mol, XLogP of 4.74, 9 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-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).