(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid

C26H23F3N2O4 — CID 15984317

IUPAC(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
SMILESO=C(CC[C@H](NCc1cccc(C(F)(F)F)c1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)21-8-4-5-17(15-21)16-30-22(25(34)35)13-14-23(32)31-24(33)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-12,15,22,30H,13-14,16H2,(H,34,35)(H,31,32,33)/t22-/m0/s1
InChIKeyDYRBSWINTXBRFG-QFIPXVFZSA-N
MW484.47 g/mol
LogP4.65
Rot. Bonds9

About (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid

(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid (PubChem CID 15984317) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
PubChem CID15984317
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid
SMILESO=C(CC[C@H](NCc1cccc(C(F)(F)F)c1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)21-8-4-5-17(15-21)16-30-22(25(34)35)13-14-23(32)31-24(33)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-12,15,22,30H,13-14,16H2,(H,34,35)(H,31,32,33)/t22-/m0/s1
InChIKeyDYRBSWINTXBRFG-QFIPXVFZSA-N
XLogP4.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984182
(2S)-2-(benzylamino)-5-[[4-(furan-2-yl)benzoyl]amino]-5-oxopentanoic acid
CID 15984990
(2S)-2-[(2,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984180
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
2-[[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]amino]pentanedioic acid
CID 18472848
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The IUPAC name of (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid (CID 15984317) is (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The canonical SMILES for (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid is O=C(CC[C@H](NCc1cccc(C(F)(F)F)c1)C(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The InChIKey is DYRBSWINTXBRFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c27-26(28,29)21-8-4-5-17(15-21)16-30-22(25(34)35)13-14-23(32)31-24(33)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-12,15,22,30H,13-14,16H2,(H,34,35)(H,31,32,33)/t22-/m0/s1.
What are the key properties of (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
(2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid has a molecular weight of 484.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-5-[(4-phenylbenzoyl)amino]-2-[[3-(trifluoromethyl)phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 15984317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).