methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

C35H38F3N3O5S — CID 87867351

About methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid

methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (PubChem CID 87867351) has the molecular formula C35H38F3N3O5S and a molecular weight of 669.77 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 87867351
• Molecular Formula: C35H38F3N3O5S
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.25
• IUPAC Name: methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@H](CS)Nc2ccccc2)cc1-c1ccc2ccccc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37N3O3S.C2HF3O2/c1-22(2)17-31(33(38)39-3)36-32(37)29-16-15-27(34-20-28(21-40)35-26-11-5-4-6-12-26)19-30(29)25-14-13-23-9-7-8-10-24(23)18-25;3-2(4,5)1(6)7/h4-16,18-19,22,28,31,34-35,40H,17,20-21H2,1-3H3,(H,36,37);(H,6,7)/t28-,31+;/m1./s1
• InChIKey: OYDZJSCZVWGHGI-GAGCMDAMSA-N
• XLogP: 7.28
• TPSA: 116.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid (CID 87867351) is methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@H](CS)Nc2ccccc2)cc1-c1ccc2ccccc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

The InChIKey is OYDZJSCZVWGHGI-GAGCMDAMSA-N. The full InChI is InChI=1S/C33H37N3O3S.C2HF3O2/c1-22(2)17-31(33(38)39-3)36-32(37)29-16-15-27(34-20-28(21-40)35-26-11-5-4-6-12-26)19-30(29)25-14-13-23-9-7-8-10-24(23)18-25;3-2(4,5)1(6)7/h4-16,18-19,22,28,31,34-35,40H,17,20-21H2,1-3H3,(H,36,37);(H,6,7)/t28-,31+;/m1./s1.

What are the key properties of methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid?

methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 669.77 g/mol, XLogP of 7.28, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87867351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).