(3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide

C26H30F2N4O4 — CID 176647983

IUPAC(3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
SMILESO=C(CC1CCC(F)(F)CC1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C26H30F2N4O4/c27-26(28)11-9-19(10-12-26)15-22(33)30-17-23(34)32-21(14-18-6-2-1-3-7-18)24(35)25(36)31-16-20-8-4-5-13-29-20/h1-8,13,19,21H,9-12,14-17H2,(H,30,33)(H,31,36)(H,32,34)/t21-/m1/s1
InChIKeyUQCAREHIEYNIJH-OAQYLSRUSA-N
MW500.55 g/mol
LogP2.33
Rot. Bonds11

About (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide

(3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 176647983) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
PubChem CID176647983
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name(3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
SMILESO=C(CC1CCC(F)(F)CC1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C26H30F2N4O4/c27-26(28)11-9-19(10-12-26)15-22(33)30-17-23(34)32-21(14-18-6-2-1-3-7-18)24(35)25(36)31-16-20-8-4-5-13-29-20/h1-8,13,19,21H,9-12,14-17H2,(H,30,33)(H,31,36)(H,32,34)/t21-/m1/s1
InChIKeyUQCAREHIEYNIJH-OAQYLSRUSA-N
XLogP2.33
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide (CID 176647983) is (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide is O=C(CC1CCC(F)(F)CC1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1.
What is the InChIKey of (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is UQCAREHIEYNIJH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c27-26(28)11-9-19(10-12-26)15-22(33)30-17-23(34)32-21(14-18-6-2-1-3-7-18)24(35)25(36)31-16-20-8-4-5-13-29-20/h1-8,13,19,21H,9-12,14-17H2,(H,30,33)(H,31,36)(H,32,34)/t21-/m1/s1.
What are the key properties of (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide?
(3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 500.55 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 176647983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).