(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C38H50FN5O3 — CID 59057132

About (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 59057132) has the molecular formula C38H50FN5O3 and a molecular weight of 643.85 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 59057132
• Molecular Formula: C38H50FN5O3
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.39
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN1CCCC1CCNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
• InChI: InChI=1S/C38H50FN5O3/c1-38(2,40)21-8-13-35(45)43(4)34(26-28-14-17-29-10-6-7-11-30(29)24-28)37(47)44(5)33(25-27-15-18-31(39)19-16-27)36(46)41-22-20-32-12-9-23-42(32)3/h6-8,10-11,13-19,24,32-34H,9,12,20-23,25-26,40H2,1-5H3,(H,41,46)/b13-8+/t32?,33-,34-/m1/s1
• InChIKey: CPFDRWWNVQTJLX-QUCNZVJVSA-N
• XLogP: 4.70
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	4.70
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)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 59057132) is (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN1CCCC1CCNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is CPFDRWWNVQTJLX-QUCNZVJVSA-N. The full InChI is InChI=1S/C38H50FN5O3/c1-38(2,40)21-8-13-35(45)43(4)34(26-28-14-17-29-10-6-7-11-30(29)24-28)37(47)44(5)33(25-27-15-18-31(39)19-16-27)36(46)41-22-20-32-12-9-23-42(32)3/h6-8,10-11,13-19,24,32-34H,9,12,20-23,25-26,40H2,1-5H3,(H,41,46)/b13-8+/t32?,33-,34-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 643.85 g/mol, XLogP of 4.70, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 59057132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).