3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C60H80F6N12O16 — CID 118531165

About 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 118531165) has the molecular formula C60H80F6N12O16 and a molecular weight of 1339.36 g/mol. Its IUPAC name is 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 118531165
• Molecular Formula: C60H80F6N12O16
• Molecular Weight: 1339.36 g/mol
• Exact Mass: 1338.57
• IUPAC Name: 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)N[C@@H](COCCOCCNC(=O)NCCCCNC(=O)NCCOCCOC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C60H80F6N12O16/c1-39-15-21-69-49(31-39)67-19-7-13-51(79)75-47(55(85)77-45(35-53(81)82)41-9-5-11-43(33-41)93-59(61,62)63)37-91-29-27-89-25-23-73-57(87)71-17-3-4-18-72-58(88)74-24-26-90-28-30-92-38-48(76-52(80)14-8-20-68-50-32-40(2)16-22-70-50)56(86)78-46(36-54(83)84)42-10-6-12-44(34-42)94-60(64,65)66/h5-6,9-12,15-16,21-22,31-34,45-48H,3-4,7-8,13-14,17-20,23-30,35-38H2,1-2H3,(H,67,69)(H,68,70)(H,75,79)(H,76,80)(H,77,85)(H,78,86)(H,81,82)(H,83,84)(H2,71,73,87)(H2,72,74,88)/t45?,46?,47-,48-/m0/s1
• InChIKey: JJKXVRJTQHPTRS-QYXCYUBVSA-N
• XLogP: 5.05
• TPSA: 378.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.36
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 118531165) is 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)N[C@@H](COCCOCCNC(=O)NCCCCNC(=O)NCCOCCOC[C@H](NC(=O)CCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is JJKXVRJTQHPTRS-QYXCYUBVSA-N. The full InChI is InChI=1S/C60H80F6N12O16/c1-39-15-21-69-49(31-39)67-19-7-13-51(79)75-47(55(85)77-45(35-53(81)82)41-9-5-11-43(33-41)93-59(61,62)63)37-91-29-27-89-25-23-73-57(87)71-17-3-4-18-72-58(88)74-24-26-90-28-30-92-38-48(76-52(80)14-8-20-68-50-32-40(2)16-22-70-50)56(86)78-46(36-54(83)84)42-10-6-12-44(34-42)94-60(64,65)66/h5-6,9-12,15-16,21-22,31-34,45-48H,3-4,7-8,13-14,17-20,23-30,35-38H2,1-2H3,(H,67,69)(H,68,70)(H,75,79)(H,76,80)(H,77,85)(H,78,86)(H,81,82)(H,83,84)(H2,71,73,87)(H2,72,74,88)/t45?,46?,47-,48-/m0/s1.

What are the key properties of 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1339.36 g/mol, XLogP of 5.05, 45 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-[2-[2-[4-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118531165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).