[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate

C44H51F3N6O8 — CID 18655548

About [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 18655548) has the molecular formula C44H51F3N6O8 and a molecular weight of 848.92 g/mol. Its IUPAC name is [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 18655548
• Molecular Formula: C44H51F3N6O8
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.37
• IUPAC Name: [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](OC(=O)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
• InChI: InChI=1S/C44H51F3N6O8/c1-28(2)37(52-42(57)59-26-32-19-11-13-21-48-32)39(54)50-34(23-30-15-7-5-8-16-30)25-36(61-41(56)44(45,46)47)35(24-31-17-9-6-10-18-31)51-40(55)38(29(3)4)53-43(58)60-27-33-20-12-14-22-49-33/h5-22,28-29,34-38H,23-27H2,1-4H3,(H,50,54)(H,51,55)(H,52,57)(H,53,58)/t34-,35-,36-,37-,38-/m0/s1
• InChIKey: WDFGQSGYCMBUOM-LQWITFIISA-N
• XLogP: 6.00
• TPSA: 186.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate (CID 18655548) is [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate is CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](OC(=O)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C.

What is the InChIKey of [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is WDFGQSGYCMBUOM-LQWITFIISA-N. The full InChI is InChI=1S/C44H51F3N6O8/c1-28(2)37(52-42(57)59-26-32-19-11-13-21-48-32)39(54)50-34(23-30-15-7-5-8-16-30)25-36(61-41(56)44(45,46)47)35(24-31-17-9-6-10-18-31)51-40(55)38(29(3)4)53-43(58)60-27-33-20-12-14-22-49-33/h5-22,28-29,34-38H,23-27H2,1-4H3,(H,50,54)(H,51,55)(H,52,57)(H,53,58)/t34-,35-,36-,37-,38-/m0/s1.

What are the key properties of [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate?

[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 848.92 g/mol, XLogP of 6.00, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 18655548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).