(E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C31H40N4O3 — CID 163879834

About (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 163879834) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• PubChem CID: 163879834
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
• SMILES: CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2c(c1)C=CCC2)C(=O)N(C)[C@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C31H40N4O3/c1-31(2,33)18-10-15-28(36)34(3)27(21-23-16-17-24-13-8-9-14-25(24)19-23)30(38)35(4)26(29(32)37)20-22-11-6-5-7-12-22/h5-7,9-12,14-17,19,26-27H,8,13,18,20-21,33H2,1-4H3,(H2,32,37)/b15-10+/t26-,27-/m1/s1
• InChIKey: PSEAQHDWSLVXRV-PTSWZXCVSA-N
• XLogP: 3.25
• TPSA: 109.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.25
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-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 163879834) is (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-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-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2c(c1)C=CCC2)C(=O)N(C)[C@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

The InChIKey is PSEAQHDWSLVXRV-PTSWZXCVSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-31(2,33)18-10-15-28(36)34(3)27(21-23-16-17-24-13-8-9-14-25(24)19-23)30(38)35(4)26(29(32)37)20-22-11-6-5-7-12-22/h5-7,9-12,14-17,19,26-27H,8,13,18,20-21,33H2,1-4H3,(H2,32,37)/b15-10+/t26-,27-/m1/s1.

What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?

(E)-5-amino-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 516.69 g/mol, XLogP of 3.25, 11 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-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(5,6-dihydronaphthalen-2-yl)-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 163879834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).