[3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate

C80H80N4O18 — CID 166049951

About [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate

[3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate (PubChem CID 166049951) has the molecular formula C80H80N4O18 and a molecular weight of 1385.53 g/mol. Its IUPAC name is [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate.

Molecular Properties

• Compound Name: [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
• PubChem CID: 166049951
• Molecular Formula: C80H80N4O18
• Molecular Weight: 1385.53 g/mol
• Exact Mass: 1384.55
• IUPAC Name: [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
• SMILES: CCOCCC(C(=O)OCCC(=O)NCC1CO1)N1C(=O)c2cc(Oc3ccc(CC)cc3)c3c4c(Oc5ccc(CC)cc5)cc5c6c(cc(Oc7ccc(CC)cc7)c(c7c(Oc8ccc(CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCOCC)C(=O)OCCC(=O)NCC1CO1)C5=O
• InChI: InChI=1S/C80H80N4O18/c1-7-45-13-21-49(22-14-45)99-61-37-55-67-56(76(88)83(75(55)87)59(29-33-93-11-5)79(91)95-35-31-65(85)81-41-53-43-97-53)39-63(101-51-25-17-47(9-3)18-26-51)71-72-64(102-52-27-19-48(10-4)20-28-52)40-58-68-57(38-62(70(74(68)72)69(61)73(67)71)100-50-23-15-46(8-2)16-24-50)77(89)84(78(58)90)60(30-34-94-12-6)80(92)96-36-32-66(86)82-42-54-44-98-54/h13-28,37-40,53-54,59-60H,7-12,29-36,41-44H2,1-6H3,(H,81,85)(H,82,86)
• InChIKey: MUILUAKEANDSHM-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 266.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.53
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

The IUPAC name of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate (CID 166049951) is [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate.

What is the SMILES notation for [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

The canonical SMILES for [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate is CCOCCC(C(=O)OCCC(=O)NCC1CO1)N1C(=O)c2cc(Oc3ccc(CC)cc3)c3c4c(Oc5ccc(CC)cc5)cc5c6c(cc(Oc7ccc(CC)cc7)c(c7c(Oc8ccc(CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CCOCC)C(=O)OCCC(=O)NCC1CO1)C5=O.

What is the InChIKey of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

The InChIKey is MUILUAKEANDSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H80N4O18/c1-7-45-13-21-49(22-14-45)99-61-37-55-67-56(76(88)83(75(55)87)59(29-33-93-11-5)79(91)95-35-31-65(85)81-41-53-43-97-53)39-63(101-51-25-17-47(9-3)18-26-51)71-72-64(102-52-27-19-48(10-4)20-28-52)40-58-68-57(38-62(70(74(68)72)69(61)73(67)71)100-50-23-15-46(8-2)16-24-50)77(89)84(78(58)90)60(30-34-94-12-6)80(92)96-36-32-66(86)82-42-54-44-98-54/h13-28,37-40,53-54,59-60H,7-12,29-36,41-44H2,1-6H3,(H,81,85)(H,82,86).

What are the key properties of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate?

[3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate has a molecular weight of 1385.53 g/mol, XLogP of 12.84, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 4-ethoxy-2-[18-[4-ethoxy-1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate is sourced from PubChem (CID 166049951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).