3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride

C112H164ClF8N15O39 — CID 159125536

About 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride

3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride (PubChem CID 159125536) has the molecular formula C112H164ClF8N15O39 and a molecular weight of 2532.05 g/mol. Its IUPAC name is 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride
• PubChem CID: 159125536
• Molecular Formula: C112H164ClF8N15O39
• Molecular Weight: 2532.05 g/mol
• Exact Mass: 2530.09
• IUPAC Name: 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride
• SMILES: CCN=C=NCCCN(C)C.Cl.O=C(CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.O=C(O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.Oc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C52H72F4N6O19.C46H72N6O19.C8H17N3.C6H2F4O.ClH/c53-37-36-38(54)51(56)52(50(37)55)81-49(72)14-23-76-29-33-80-35-34-79-32-26-73-20-3-5-40(63)39(60-44(67)13-22-75-28-31-78-25-17-59-42(65)11-19-62-47(70)8-9-48(62)71)4-1-2-15-57-43(66)12-21-74-27-30-77-24-16-58-41(64)10-18-61-45(68)6-7-46(61)69;53-37(5-3-20-64-26-32-70-34-35-71-33-29-67-23-14-46(62)63)36(50-41(57)13-22-66-28-31-69-25-17-49-39(55)11-19-52-44(60)8-9-45(52)61)4-1-2-15-47-40(56)12-21-65-27-30-68-24-16-48-38(54)10-18-51-42(58)6-7-43(51)59;1-4-9-8-10-6-5-7-11(2)3;7-2-1-3(8)5(10)6(11)4(2)9;/h6-9,36,39H,1-5,10-35H2,(H,57,66)(H,58,64)(H,59,65)(H,60,67);6-9,36H,1-5,10-35H2,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,62,63);4-7H2,1-3H3;1,11H;1H/t39-;36-;;;/m00.../s1
• InChIKey: PUSVAIJDVCCCRT-ZRTRFBGOSA-N
• XLogP: 2.29
• TPSA: 675.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 100
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2532.05
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride?

The IUPAC name of 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride (CID 159125536) is 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride.

What is the SMILES notation for 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride?

The canonical SMILES for 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride is CCN=C=NCCCN(C)C.Cl.O=C(CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCCC[C@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.O=C(O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.Oc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride?

The InChIKey is PUSVAIJDVCCCRT-ZRTRFBGOSA-N. The full InChI is InChI=1S/C52H72F4N6O19.C46H72N6O19.C8H17N3.C6H2F4O.ClH/c53-37-36-38(54)51(56)52(50(37)55)81-49(72)14-23-76-29-33-80-35-34-79-32-26-73-20-3-5-40(63)39(60-44(67)13-22-75-28-31-78-25-17-59-42(65)11-19-62-47(70)8-9-48(62)71)4-1-2-15-57-43(66)12-21-74-27-30-77-24-16-58-41(64)10-18-61-45(68)6-7-46(61)69;53-37(5-3-20-64-26-32-70-34-35-71-33-29-67-23-14-46(62)63)36(50-41(57)13-22-66-28-31-69-25-17-49-39(55)11-19-52-44(60)8-9-45(52)61)4-1-2-15-47-40(56)12-21-65-27-30-68-24-16-48-38(54)10-18-51-42(58)6-7-43(51)59;1-4-9-8-10-6-5-7-11(2)3;7-2-1-3(8)5(10)6(11)4(2)9;/h6-9,36,39H,1-5,10-35H2,(H,57,66)(H,58,64)(H,59,65)(H,60,67);6-9,36H,1-5,10-35H2,(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,62,63);4-7H2,1-3H3;1,11H;1H/t39-;36-;;;/m00.../s1.

What are the key properties of 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride?

3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride has a molecular weight of 2532.05 g/mol, XLogP of 2.29, 100 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,3,5,6-tetrafluorophenol;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[(5S)-5,9-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-4-oxononoxy]ethoxy]ethoxy]ethoxy]propanoate;hydrochloride is sourced from PubChem (CID 159125536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).