2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide

C31H36N4O3 — CID 70307000

About 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide

2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide (PubChem CID 70307000) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
• PubChem CID: 70307000
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/C1CNC1
• InChI: InChI=1S/C31H36N4O3/c1-32-30(37)27(18-22-9-5-4-6-10-22)35(3)31(38)28(34(2)29(36)16-14-24-20-33-21-24)19-23-13-15-25-11-7-8-12-26(25)17-23/h4-17,24,27-28,33H,18-21H2,1-3H3,(H,32,37)/b16-14+/t27?,28-/m1/s1
• InChIKey: HHVKVLKSLWOYNN-NSKUECAOSA-N
• XLogP: 2.80
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.80
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 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide (CID 70307000) is 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/C1CNC1.

What is the InChIKey of 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

The InChIKey is HHVKVLKSLWOYNN-NSKUECAOSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-32-30(37)27(18-22-9-5-4-6-10-22)35(3)31(38)28(34(2)29(36)16-14-24-20-33-21-24)19-23-13-15-25-11-7-8-12-26(25)17-23/h4-17,24,27-28,33H,18-21H2,1-3H3,(H,32,37)/b16-14+/t27?,28-/m1/s1.

What are the key properties of 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide?

2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 512.65 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(E)-3-(azetidin-3-yl)prop-2-enoyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 70307000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).