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

C62H82F6N10O18 — CID 118531166

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

3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 118531166) has the molecular formula C62H82F6N10O18 and a molecular weight of 1369.38 g/mol. Its IUPAC name is 3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 118531166
• Molecular Formula: C62H82F6N10O18
• Molecular Weight: 1369.38 g/mol
• Exact Mass: 1368.57
• IUPAC Name: 3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]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](COCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOC[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/C62H82F6N10O18/c1-41-15-19-71-51(33-41)69-17-5-11-55(81)75-49(59(87)77-47(37-57(83)84)43-7-3-9-45(35-43)95-61(63,64)65)39-93-31-29-91-27-25-89-23-21-73-53(79)13-14-54(80)74-22-24-90-26-28-92-30-32-94-40-50(76-56(82)12-6-18-70-52-34-42(2)16-20-72-52)60(88)78-48(38-58(85)86)44-8-4-10-46(36-44)96-62(66,67)68/h3-4,7-10,15-16,19-20,33-36,47-50H,5-6,11-14,17-18,21-32,37-40H2,1-2H3,(H,69,71)(H,70,72)(H,73,79)(H,74,80)(H,75,81)(H,76,82)(H,77,87)(H,78,88)(H,83,84)(H,85,86)/t47?,48?,49-,50-/m0/s1
• InChIKey: XXECBXISAWEMHC-YVYCFMQLSA-N
• XLogP: 4.72
• TPSA: 372.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 49
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.38
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 118531166) is 3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]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-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]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](COCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOC[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-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is XXECBXISAWEMHC-YVYCFMQLSA-N. The full InChI is InChI=1S/C62H82F6N10O18/c1-41-15-19-71-51(33-41)69-17-5-11-55(81)75-49(59(87)77-47(37-57(83)84)43-7-3-9-45(35-43)95-61(63,64)65)39-93-31-29-91-27-25-89-23-21-73-53(79)13-14-54(80)74-22-24-90-26-28-92-30-32-94-40-50(76-56(82)12-6-18-70-52-34-42(2)16-20-72-52)60(88)78-48(38-58(85)86)44-8-4-10-46(36-44)96-62(66,67)68/h3-4,7-10,15-16,19-20,33-36,47-50H,5-6,11-14,17-18,21-32,37-40H2,1-2H3,(H,69,71)(H,70,72)(H,73,79)(H,74,80)(H,75,81)(H,76,82)(H,77,87)(H,78,88)(H,83,84)(H,85,86)/t47?,48?,49-,50-/m0/s1.

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

3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1369.38 g/mol, XLogP of 4.72, 49 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-[2-[2-[2-[[4-[2-[2-[2-[(2S)-3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118531166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).