(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide

C22H24F2N4O5 — CID 176648031

IUPAC(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide
SMILESC[C@@H](NC(=O)CC1CC1(F)F)C(=O)N[C@H](Cc1ccco1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C22H24F2N4O5/c1-13(27-18(29)9-14-11-22(14,23)24)20(31)28-17(10-16-6-4-8-33-16)19(30)21(32)26-12-15-5-2-3-7-25-15/h2-8,13-14,17H,9-12H2,1H3,(H,26,32)(H,27,29)(H,28,31)/t13-,14?,17-/m1/s1
InChIKeyHJKBFPPRGDWWIU-SNVMCYLTSA-N
MW462.45 g/mol
LogP1.14
Rot. Bonds11

About (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide

(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 176648031) has the molecular formula C22H24F2N4O5 and a molecular weight of 462.45 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide
PubChem CID176648031
Molecular FormulaC22H24F2N4O5
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide
SMILESC[C@@H](NC(=O)CC1CC1(F)F)C(=O)N[C@H](Cc1ccco1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C22H24F2N4O5/c1-13(27-18(29)9-14-11-22(14,23)24)20(31)28-17(10-16-6-4-8-33-16)19(30)21(32)26-12-15-5-2-3-7-25-15/h2-8,13-14,17H,9-12H2,1H3,(H,26,32)(H,27,29)(H,28,31)/t13-,14?,17-/m1/s1
InChIKeyHJKBFPPRGDWWIU-SNVMCYLTSA-N
XLogP1.14
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-(pyridin-2-ylmethylamino)propanamide
CID 43084599
(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide
CID 176647994
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
(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
2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 56723989
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94216559
(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631
N-[1-(furan-2-yl)propan-2-yl]pyridine-2-carboxamide
CID 42957156
N-(furan-2-ylmethyl)-2-[[(1S)-1-pyridin-2-ylethyl]amino]propanamide
CID 81401992
N-(furan-2-ylmethyl)-2-(1-pyridin-2-ylethylamino)propanamide
CID 43396718
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of (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) is (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide is C[C@@H](NC(=O)CC1CC1(F)F)C(=O)N[C@H](Cc1ccco1)C(=O)C(=O)NCc1ccccn1.
What is the InChIKey of (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is HJKBFPPRGDWWIU-SNVMCYLTSA-N. The full InChI is InChI=1S/C22H24F2N4O5/c1-13(27-18(29)9-14-11-22(14,23)24)20(31)28-17(10-16-6-4-8-33-16)19(30)21(32)26-12-15-5-2-3-7-25-15/h2-8,13-14,17H,9-12H2,1H3,(H,26,32)(H,27,29)(H,28,31)/t13-,14?,17-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide?
(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 462.45 g/mol, XLogP of 1.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 176648031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).