(E)-5-amino-5-ethyl-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-methylhept-2-enamide

C40H54FN5O3 — CID 59057115

About (E)-5-amino-5-ethyl-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-methylhept-2-enamide

(E)-5-amino-5-ethyl-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-methylhept-2-enamide (PubChem CID 59057115) has the molecular formula C40H54FN5O3 and a molecular weight of 671.90 g/mol. Its IUPAC name is (E)-5-amino-5-ethyl-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-methylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-5-ethyl-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-methylhept-2-enamide
• PubChem CID: 59057115
• Molecular Formula: C40H54FN5O3
• Molecular Weight: 671.90 g/mol
• Exact Mass: 671.42
• IUPAC Name: (E)-5-amino-5-ethyl-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-methylhept-2-enamide
• SMILES: CCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C40H54FN5O3/c1-6-40(42,7-2)23-10-15-37(47)45(4)36(28-30-16-19-31-12-8-9-13-32(31)26-30)39(49)46(5)35(27-29-17-20-33(41)21-18-29)38(48)43-24-22-34-14-11-25-44(34)3/h8-10,12-13,15-21,26,34-36H,6-7,11,14,22-25,27-28,42H2,1-5H3,(H,43,48)/b15-10+/t34?,35-,36-/m1/s1
• InChIKey: NBCULXTUVQYMCQ-HJLMIRQFSA-N
• XLogP: 5.48
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	5.48
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-5-ethyl-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-methylhept-2-enamide?

The IUPAC name of (E)-5-amino-5-ethyl-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-methylhept-2-enamide (CID 59057115) is (E)-5-amino-5-ethyl-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-methylhept-2-enamide.

What is the SMILES notation for (E)-5-amino-5-ethyl-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-methylhept-2-enamide?

The canonical SMILES for (E)-5-amino-5-ethyl-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-methylhept-2-enamide is CCC(N)(CC)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)NCCC1CCCN1C.

What is the InChIKey of (E)-5-amino-5-ethyl-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-methylhept-2-enamide?

The InChIKey is NBCULXTUVQYMCQ-HJLMIRQFSA-N. The full InChI is InChI=1S/C40H54FN5O3/c1-6-40(42,7-2)23-10-15-37(47)45(4)36(28-30-16-19-31-12-8-9-13-32(31)26-30)39(49)46(5)35(27-29-17-20-33(41)21-18-29)38(48)43-24-22-34-14-11-25-44(34)3/h8-10,12-13,15-21,26,34-36H,6-7,11,14,22-25,27-28,42H2,1-5H3,(H,43,48)/b15-10+/t34?,35-,36-/m1/s1.

What are the key properties of (E)-5-amino-5-ethyl-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-methylhept-2-enamide?

(E)-5-amino-5-ethyl-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-methylhept-2-enamide has a molecular weight of 671.90 g/mol, XLogP of 5.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-5-ethyl-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-methylhept-2-enamide is sourced from PubChem (CID 59057115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).