N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane

C42H72FN7O6 — CID 168957802

About N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane

N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane (PubChem CID 168957802) has the molecular formula C42H72FN7O6 and a molecular weight of 790.08 g/mol. Its IUPAC name is N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane.

Molecular Properties

• Compound Name: N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane
• PubChem CID: 168957802
• Molecular Formula: C42H72FN7O6
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.55
• IUPAC Name: N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane
• SMILES: CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC#N)Cc1cccc(N)c1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCF
• InChI: InChI=1S/C39H64FN7O6.C3H8/c1-10-26(4)36(46(7)34(49)24-43-39(51)35(25(2)3)45(6)20-17-40)32(52-8)23-33(48)47-19-12-15-31(47)37(53-9)27(5)38(50)44-30(16-18-41)22-28-13-11-14-29(42)21-28;1-3-2/h11,13-14,21,25-27,30-32,35-37H,10,12,15-17,19-20,22-24,42H2,1-9H3,(H,43,51)(H,44,50);3H2,1-2H3
• InChIKey: DLOZWVPTCNUCAC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 170.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane?

The IUPAC name of N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane (CID 168957802) is N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane.

What is the SMILES notation for N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane?

The canonical SMILES for N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC#N)Cc1cccc(N)c1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCF.

What is the InChIKey of N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane?

The InChIKey is DLOZWVPTCNUCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64FN7O6.C3H8/c1-10-26(4)36(46(7)34(49)24-43-39(51)35(25(2)3)45(6)20-17-40)32(52-8)23-33(48)47-19-12-15-31(47)37(53-9)27(5)38(50)44-30(16-18-41)22-28-13-11-14-29(42)21-28;1-3-2/h11,13-14,21,25-27,30-32,35-37H,10,12,15-17,19-20,22-24,42H2,1-9H3,(H,43,51)(H,44,50);3H2,1-2H3.

What are the key properties of N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane?

N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane has a molecular weight of 790.08 g/mol, XLogP of 4.59, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane is sourced from PubChem (CID 168957802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).