2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate

C60H83N5O20 — CID 170191686

About 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate

2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 170191686) has the molecular formula C60H83N5O20 and a molecular weight of 1194.34 g/mol. Its IUPAC name is 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 170191686
• Molecular Formula: C60H83N5O20
• Molecular Weight: 1194.34 g/mol
• Exact Mass: 1193.56
• IUPAC Name: 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate
• SMILES: C=C(O)CCC(=O)OCCN1CN(CCOC(=O)CCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CN(CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1
• InChI: InChI=1S/C60H83N5O20/c1-42(66)16-25-55(73)79-32-28-64-39-63(40-65(41-64)29-33-82-60(47-12-9-8-10-13-47,48-17-21-50(74-6)22-18-48)49-19-23-51(75-7)24-20-49)27-31-78-54(72)15-11-14-53(71)61-26-30-76-34-35-77-36-37-80-59-56(62-43(2)67)58(84-46(5)70)57(83-45(4)69)52(85-59)38-81-44(3)68/h8-10,12-13,17-24,52,56-59,66H,1,11,14-16,25-41H2,2-7H3,(H,61,71)(H,62,67)
• InChIKey: RGOOQPKVTCNAPJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 284.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.34
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 170191686) is 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate is C=C(O)CCC(=O)OCCN1CN(CCOC(=O)CCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)CN(CCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1.

What is the InChIKey of 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The InChIKey is RGOOQPKVTCNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H83N5O20/c1-42(66)16-25-55(73)79-32-28-64-39-63(40-65(41-64)29-33-82-60(47-12-9-8-10-13-47,48-17-21-50(74-6)22-18-48)49-19-23-51(75-7)24-20-49)27-31-78-54(72)15-11-14-53(71)61-26-30-76-34-35-77-36-37-80-59-56(62-43(2)67)58(84-46(5)70)57(83-45(4)69)52(85-59)38-81-44(3)68/h8-10,12-13,17-24,52,56-59,66H,1,11,14-16,25-41H2,2-7H3,(H,61,71)(H,62,67).

What are the key properties of 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate?

2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 1194.34 g/mol, XLogP of 3.74, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 170191686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).