(2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C34H45N5O4 — CID 70292290

About (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 70292290) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 70292290
• Molecular Formula: C34H45N5O4
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.35
• IUPAC Name: (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CNC(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N(C)C
• InChI: InChI=1S/C34H45N5O4/c1-24(40)36-20-12-11-17-29(33(42)38(3)4)37-32(41)31(23-25-13-7-6-8-14-25)39(5)34(43)30(35-2)22-26-18-19-27-15-9-10-16-28(27)21-26/h6-10,13-16,18-19,21,29-31,35H,11-12,17,20,22-23H2,1-5H3,(H,36,40)(H,37,41)/t29-,30?,31?/m0/s1
• InChIKey: FFORPJAUIHMYAE-LRBNCQHVSA-N
• XLogP: 2.92
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 70292290) is (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CNC(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N(C)C.

What is the InChIKey of (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is FFORPJAUIHMYAE-LRBNCQHVSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-24(40)36-20-12-11-17-29(33(42)38(3)4)37-32(41)31(23-25-13-7-6-8-14-25)39(5)34(43)30(35-2)22-26-18-19-27-15-9-10-16-28(27)21-26/h6-10,13-16,18-19,21,29-31,35H,11-12,17,20,22-23H2,1-5H3,(H,36,40)(H,37,41)/t29-,30?,31?/m0/s1.

What are the key properties of (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 587.77 g/mol, XLogP of 2.92, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 70292290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).