(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

C39H49F2N5O3 — CID 59057269

About (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 59057269) has the molecular formula C39H49F2N5O3 and a molecular weight of 673.85 g/mol. Its IUPAC name is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 59057269
• Molecular Formula: C39H49F2N5O3
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.38
• IUPAC Name: (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: CN1CCCC1CCNC(=O)[C@@H](Cc1ccc(F)c(F)c1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC1(N)CCC1
• InChI: InChI=1S/C39H49F2N5O3/c1-44-22-7-11-31(44)17-21-43-37(48)34(25-28-14-16-32(40)33(41)24-28)46(3)38(49)35(26-27-13-15-29-9-4-5-10-30(29)23-27)45(2)36(47)12-6-18-39(42)19-8-20-39/h4-6,9-10,12-16,23-24,31,34-35H,7-8,11,17-22,25-26,42H2,1-3H3,(H,43,48)/b12-6+/t31?,34-,35-/m1/s1
• InChIKey: AJUWKGIYMRPKDN-QNIIYRPUSA-N
• XLogP: 4.99
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 59057269) is (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is CN1CCCC1CCNC(=O)[C@@H](Cc1ccc(F)c(F)c1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC1(N)CCC1.

What is the InChIKey of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is AJUWKGIYMRPKDN-QNIIYRPUSA-N. The full InChI is InChI=1S/C39H49F2N5O3/c1-44-22-7-11-31(44)17-21-43-37(48)34(25-28-14-16-32(40)33(41)24-28)46(3)38(49)35(26-27-13-15-29-9-4-5-10-30(29)23-27)45(2)36(47)12-6-18-39(42)19-8-20-39/h4-6,9-10,12-16,23-24,31,34-35H,7-8,11,17-22,25-26,42H2,1-3H3,(H,43,48)/b12-6+/t31?,34-,35-/m1/s1.

What are the key properties of (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide?

(E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 673.85 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(1-aminocyclobutyl)-N-[(2R)-1-[[(2R)-3-(3,4-difluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 59057269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).