(Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

C35H52FN7O4 — CID 169160491

About (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

(Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (PubChem CID 169160491) has the molecular formula C35H52FN7O4 and a molecular weight of 653.84 g/mol. Its IUPAC name is (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.

Molecular Properties

• Compound Name: (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
• PubChem CID: 169160491
• Molecular Formula: C35H52FN7O4
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.41
• IUPAC Name: (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
• SMILES: CCC(=O)NC(C(=O)N1CCC(N(C)C)C1)C(C)c1ccc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C35H52FN7O4/c1-7-29(44)40-31(35(47)43-17-15-25(19-43)42(5)6)21(4)24-12-13-27(26(36)18-24)39-34(46)32(30(22-8-9-22)23-10-11-23)41-33(45)28(14-16-37)38-20(2)3/h12-14,16,18,20-23,25,30-32H,7-11,15,17,19,37H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/b16-14-,38-28-
• InChIKey: QCMBLMBITUYJKB-UWLLOMPMSA-N
• XLogP: 3.17
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

The IUPAC name of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (CID 169160491) is (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.

What is the SMILES notation for (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

The canonical SMILES for (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is CCC(=O)NC(C(=O)N1CCC(N(C)C)C1)C(C)c1ccc(NC(=O)C(NC(=O)C(/C=C\N)=N\C(C)C)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

The InChIKey is QCMBLMBITUYJKB-UWLLOMPMSA-N. The full InChI is InChI=1S/C35H52FN7O4/c1-7-29(44)40-31(35(47)43-17-15-25(19-43)42(5)6)21(4)24-12-13-27(26(36)18-24)39-34(46)32(30(22-8-9-22)23-10-11-23)41-33(45)28(14-16-37)38-20(2)3/h12-14,16,18,20-23,25,30-32H,7-11,15,17,19,37H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/b16-14-,38-28-.

What are the key properties of (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

(Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide has a molecular weight of 653.84 g/mol, XLogP of 3.17, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-N-[1,1-dicyclopropyl-3-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is sourced from PubChem (CID 169160491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).