(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide

C25H27Cl2F3N2O3 — CID 122521904

IUPAC(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C25H27Cl2F3N2O3/c1-15(2)22(23(34)25(28,29)30)32-24(35)20(12-9-16-6-4-3-5-7-16)31-21(33)13-10-17-8-11-18(26)19(27)14-17/h3-8,11,14-15,20,22H,9-10,12-13H2,1-2H3,(H,31,33)(H,32,35)/t20-,22-/m0/s1
InChIKeyBDKBXVWUWWKZNC-UNMCSNQZSA-N
MW531.40 g/mol
LogP5.32
Rot. Bonds11

About (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide

(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide (PubChem CID 122521904) has the molecular formula C25H27Cl2F3N2O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
PubChem CID122521904
Molecular FormulaC25H27Cl2F3N2O3
Molecular Weight531.40 g/mol
Exact Mass530.14
IUPAC Name(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
SMILESCC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C25H27Cl2F3N2O3/c1-15(2)22(23(34)25(28,29)30)32-24(35)20(12-9-16-6-4-3-5-7-16)31-21(33)13-10-17-8-11-18(26)19(27)14-17/h3-8,11,14-15,20,22H,9-10,12-13H2,1-2H3,(H,31,33)(H,32,35)/t20-,22-/m0/s1
InChIKeyBDKBXVWUWWKZNC-UNMCSNQZSA-N
XLogP5.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-6-Amino-N-((S)-6-Amino-1-(((1r,4s)-4-Guanidinocyclohexyl)methylamino)-1-Oxohexan-2-Yl)-2-(2-(3,4-Dichlorophenyl)acetamido)hexanamide
CID 71296029
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
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2-(3,4-Dichloro-phenyl)-N-(2-pyrrolidin-1-yl-cyclohexyl)-acetamide
CID 6712729
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
2-(3-chlorophenyl)-N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24758518
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758745
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24759081
(2S)-N-[(2S)-1-(3,4-dichlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-2-[5-(dithiolan-3-yl)pentanoylamino]-3-methylbutanamide
CID 44405292
Ac-Phe-Orn-Pro-hle-Dcf-Phe-NH2
CID 44417122
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-fluorophenyl)propanamide
CID 57889883
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-fluorophenyl)propanamide
CID 57889975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
The IUPAC name of (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide (CID 122521904) is (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide.
What is the SMILES notation for (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
The canonical SMILES for (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide is CC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
The InChIKey is BDKBXVWUWWKZNC-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H27Cl2F3N2O3/c1-15(2)22(23(34)25(28,29)30)32-24(35)20(12-9-16-6-4-3-5-7-16)31-21(33)13-10-17-8-11-18(26)19(27)14-17/h3-8,11,14-15,20,22H,9-10,12-13H2,1-2H3,(H,31,33)(H,32,35)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
(2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide has a molecular weight of 531.40 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,4-dichlorophenyl)propanoylamino]-4-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide is sourced from PubChem (CID 122521904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).