(E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C35H44N4O3 — CID 10745618

About (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10745618) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-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)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 10745618
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CC1
• InChI: InChI=1S/C35H44N4O3/c1-35(2,36)20-10-15-32(40)38(3)31(23-27-18-19-28-13-8-9-14-29(28)21-27)34(42)39(4)30(22-25-11-6-5-7-12-25)33(41)37-24-26-16-17-26/h5-15,18-19,21,26,30-31H,16-17,20,22-24,36H2,1-4H3,(H,37,41)/b15-10+/t30-,31-/m1/s1
• InChIKey: LLWWGVBTMDXOJI-BFYFNOAVSA-N
• XLogP: 4.49
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-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)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10745618) is (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-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)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-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)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CC1.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is LLWWGVBTMDXOJI-BFYFNOAVSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-35(2,36)20-10-15-32(40)38(3)31(23-27-18-19-28-13-8-9-14-29(28)21-27)34(42)39(4)30(22-25-11-6-5-7-12-25)33(41)37-24-26-16-17-26/h5-15,18-19,21,26,30-31H,16-17,20,22-24,36H2,1-4H3,(H,37,41)/b15-10+/t30-,31-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 568.76 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10745618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).