(2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate

C35H41F3N6O6 — CID 87664103

About (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate

(2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 87664103) has the molecular formula C35H41F3N6O6 and a molecular weight of 698.74 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 87664103
• Molecular Formula: C35H41F3N6O6
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.30
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: NC(=O)NCCCC[C@H](NC(=O)CCCCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H41F3N6O6/c36-35(37,38)33(48)50-31(46)23-28(26-18-16-25(17-19-26)24-11-3-1-4-12-24)44-32(47)27(13-6-9-22-42-34(39)49)43-30(45)15-5-2-8-20-40-29-14-7-10-21-41-29/h1,3-4,7,10-12,14,16-19,21,27-28H,2,5-6,8-9,13,15,20,22-23H2,(H,40,41)(H,43,45)(H,44,47)(H3,39,42,49)/t27-,28?/m0/s1
• InChIKey: GGYUFXKJPNGVHE-MBMZGMDYSA-N
• XLogP: 4.92
• TPSA: 181.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate (CID 87664103) is (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate is NC(=O)NCCCC[C@H](NC(=O)CCCCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate?

The InChIKey is GGYUFXKJPNGVHE-MBMZGMDYSA-N. The full InChI is InChI=1S/C35H41F3N6O6/c36-35(37,38)33(48)50-31(46)23-28(26-18-16-25(17-19-26)24-11-3-1-4-12-24)44-32(47)27(13-6-9-22-42-34(39)49)43-30(45)15-5-2-8-20-40-29-14-7-10-21-41-29/h1,3-4,7,10-12,14,16-19,21,27-28H,2,5-6,8-9,13,15,20,22-23H2,(H,40,41)(H,43,45)(H,44,47)(H3,39,42,49)/t27-,28?/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate?

(2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 698.74 g/mol, XLogP of 4.92, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 87664103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).