(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide

C29H29F3N4O5 — CID 176647994

IUPAC(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C29H29F3N4O5/c1-18(35-27(39)19(2)41-23-13-11-21(12-14-23)29(30,31)32)26(38)36-24(16-20-8-4-3-5-9-20)25(37)28(40)34-17-22-10-6-7-15-33-22/h3-15,18-19,24H,16-17H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,19?,24-/m1/s1
InChIKeyTWZONRNVKOTDEE-WEYXIGNSSA-N
MW570.57 g/mol
LogP2.99
Rot. Bonds12

About (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide

(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide (PubChem CID 176647994) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide
PubChem CID176647994
Molecular FormulaC29H29F3N4O5
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC Name(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide
SMILESCC(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C29H29F3N4O5/c1-18(35-27(39)19(2)41-23-13-11-21(12-14-23)29(30,31)32)26(38)36-24(16-20-8-4-3-5-9-20)25(37)28(40)34-17-22-10-6-7-15-33-22/h3-15,18-19,24H,16-17H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,19?,24-/m1/s1
InChIKeyTWZONRNVKOTDEE-WEYXIGNSSA-N
XLogP2.99
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide with MolForge

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Related Compounds

(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631
(2S)-2-(4-fluorophenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 40697022
(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 176647988
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 176648031
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238293
2-(4-bromophenoxy)-N-(2-pyridin-2-ylethyl)propanamide
CID 51164070
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
3-phenyl-N-(pyridin-2-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 71664025
4-fluoro-N-[1-oxo-3-phenyl-1-(2-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 42695951
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273

Frequently Asked Questions

What is the IUPAC name of (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide?
The IUPAC name of (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide (CID 176647994) is (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide.
What is the SMILES notation for (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide?
The canonical SMILES for (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide is CC(Oc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1.
What is the InChIKey of (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide?
The InChIKey is TWZONRNVKOTDEE-WEYXIGNSSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c1-18(35-27(39)19(2)41-23-13-11-21(12-14-23)29(30,31)32)26(38)36-24(16-20-8-4-3-5-9-20)25(37)28(40)34-17-22-10-6-7-15-33-22/h3-15,18-19,24H,16-17H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,19?,24-/m1/s1.
What are the key properties of (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide?
(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide has a molecular weight of 570.57 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide is sourced from PubChem (CID 176647994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).