(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid

C29H34F3N5O4S — CID 139842392

About (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 139842392) has the molecular formula C29H34F3N5O4S and a molecular weight of 605.68 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 139842392
• Molecular Formula: C29H34F3N5O4S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.23
• IUPAC Name: (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@@H](C(=O)O)N(C(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cnc[nH]1)C(F)(F)F
• InChI: InChI=1S/C29H34F3N5O4S/c1-42-13-11-25(28(40)41)37(29(30,31)32)27(39)18-35(16-21-8-4-7-20-6-2-3-10-24(20)21)17-23-9-5-12-36(23)26(38)14-22-15-33-19-34-22/h2-4,6-8,10,15,19,23,25H,5,9,11-14,16-18H2,1H3,(H,33,34)(H,40,41)/t23-,25-/m0/s1
• InChIKey: MLRYGBJVUNZNRB-ZCYQVOJMSA-N
• XLogP: 4.15
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid (CID 139842392) is (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(C(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cnc[nH]1)C(F)(F)F.

What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MLRYGBJVUNZNRB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H34F3N5O4S/c1-42-13-11-25(28(40)41)37(29(30,31)32)27(39)18-35(16-21-8-4-7-20-6-2-3-10-24(20)21)17-23-9-5-12-36(23)26(38)14-22-15-33-19-34-22/h2-4,6-8,10,15,19,23,25H,5,9,11-14,16-18H2,1H3,(H,33,34)(H,40,41)/t23-,25-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 605.68 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 139842392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).