(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide

C27H29FN2O2 — CID 100512500

IUPAC(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H29FN2O2/c1-20(2)29-27(32)25(17-21-9-5-3-6-10-21)30(19-23-13-15-24(28)16-14-23)26(31)18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyJRZBKLHWAFOPDM-VWLOTQADSA-N
MW432.54 g/mol
LogP4.53
Rot. Bonds9

About (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100512500) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100512500
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H29FN2O2/c1-20(2)29-27(32)25(17-21-9-5-3-6-10-21)30(19-23-13-15-24(28)16-14-23)26(31)18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyJRZBKLHWAFOPDM-VWLOTQADSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516594
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515476
2-[(4-fluorophenyl)methyl-propanoylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257260
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517648
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558
(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512817
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133228347
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516926
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195343
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257147
(2S)-2-[(4-fluorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517197
2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100512500) is (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is JRZBKLHWAFOPDM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-20(2)29-27(32)25(17-21-9-5-3-6-10-21)30(19-23-13-15-24(28)16-14-23)26(31)18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 432.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100512500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).