(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide

C30H29Cl2F3N2O3 — CID 122508347

IUPAC(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C30H29Cl2F3N2O3/c1-18(2)26(27(38)30(33,34)35)37-29(40)25(17-20-8-12-22(31)13-9-20)36-28(39)24(16-19-6-4-3-5-7-19)21-10-14-23(32)15-11-21/h3-15,18,24-26H,16-17H2,1-2H3,(H,36,39)(H,37,40)/t24-,25-,26-/m0/s1
InChIKeyBXOKSXKBEMCZOI-GSDHBNRESA-N
MW593.47 g/mol
LogP6.32
Rot. Bonds11

About (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide

(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide (PubChem CID 122508347) has the molecular formula C30H29Cl2F3N2O3 and a molecular weight of 593.47 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
PubChem CID122508347
Molecular FormulaC30H29Cl2F3N2O3
Molecular Weight593.47 g/mol
Exact Mass592.15
IUPAC Name(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C30H29Cl2F3N2O3/c1-18(2)26(27(38)30(33,34)35)37-29(40)25(17-20-8-12-22(31)13-9-20)36-28(39)24(16-19-6-4-3-5-7-19)21-10-14-23(32)15-11-21/h3-15,18,24-26H,16-17H2,1-2H3,(H,36,39)(H,37,40)/t24-,25-,26-/m0/s1
InChIKeyBXOKSXKBEMCZOI-GSDHBNRESA-N
XLogP6.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
CID 10530197
N-[3-(3,4-dichlorophenyl)-1-oxo-1-[[1-oxo-3-phenyl-1-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propan-2-yl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 137365843
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 137365628
N-[(2R)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]propan-2-yl]pyridine-2-carboxamide
CID 162369458
4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 122689509
4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134280757
4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
CID 122689601
(4S)-4-[[3-(3,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)propanoylamino]propanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 145185629
(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
CID 146506569
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
CID 148575511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide (CID 122508347) is (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
The InChIKey is BXOKSXKBEMCZOI-GSDHBNRESA-N. The full InChI is InChI=1S/C30H29Cl2F3N2O3/c1-18(2)26(27(38)30(33,34)35)37-29(40)25(17-20-8-12-22(31)13-9-20)36-28(39)24(16-19-6-4-3-5-7-19)21-10-14-23(32)15-11-21/h3-15,18,24-26H,16-17H2,1-2H3,(H,36,39)(H,37,40)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide?
(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide has a molecular weight of 593.47 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 122508347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).