[3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate

C82H56N8O16 — CID 166050163

About [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate

[3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate (PubChem CID 166050163) has the molecular formula C82H56N8O16 and a molecular weight of 1409.39 g/mol. Its IUPAC name is [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate.

Molecular Properties

• Compound Name: [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate
• PubChem CID: 166050163
• Molecular Formula: C82H56N8O16
• Molecular Weight: 1409.39 g/mol
• Exact Mass: 1408.38
• IUPAC Name: [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate
• SMILES: N#Cc1cccc(Oc2cc3c4c(cc(Oc5cccc(C#N)c5)c5c6c(Oc7cccc(C#N)c7)cc7c8c(cc(Oc9cccc(C#N)c9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OCCC(=O)NCC2CO2)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OCCC(=O)NCC2CO2)C3=O)c1
• InChI: InChI=1S/C82H56N8O16/c83-37-47-15-7-19-51(27-47)103-63-33-57-69-58(78(94)89(77(57)93)61(31-45-11-3-1-4-12-45)81(97)99-25-23-67(91)87-41-55-43-101-55)34-64(104-52-20-8-16-48(28-52)38-84)72-74-66(106-54-22-10-18-50(30-54)40-86)36-60-70-59(35-65(73(76(70)74)71(63)75(69)72)105-53-21-9-17-49(29-53)39-85)79(95)90(80(60)96)62(32-46-13-5-2-6-14-46)82(98)100-26-24-68(92)88-42-56-44-102-56/h1-22,27-30,33-36,55-56,61-62H,23-26,31-32,41-44H2,(H,87,91)(H,88,92)
• InChIKey: LTOSJGPWVNUTKV-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 342.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.39
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate?

The IUPAC name of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate (CID 166050163) is [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate.

What is the SMILES notation for [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate?

The canonical SMILES for [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate is N#Cc1cccc(Oc2cc3c4c(cc(Oc5cccc(C#N)c5)c5c6c(Oc7cccc(C#N)c7)cc7c8c(cc(Oc9cccc(C#N)c9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OCCC(=O)NCC2CO2)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OCCC(=O)NCC2CO2)C3=O)c1.

What is the InChIKey of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate?

The InChIKey is LTOSJGPWVNUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56N8O16/c83-37-47-15-7-19-51(27-47)103-63-33-57-69-58(78(94)89(77(57)93)61(31-45-11-3-1-4-12-45)81(97)99-25-23-67(91)87-41-55-43-101-55)34-64(104-52-20-8-16-48(28-52)38-84)72-74-66(106-54-22-10-18-50(30-54)40-86)36-60-70-59(35-65(73(76(70)74)71(63)75(69)72)105-53-21-9-17-49(29-53)39-85)79(95)90(80(60)96)62(32-46-13-5-2-6-14-46)82(98)100-26-24-68(92)88-42-56-44-102-56/h1-22,27-30,33-36,55-56,61-62H,23-26,31-32,41-44H2,(H,87,91)(H,88,92).

What are the key properties of [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate?

[3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate has a molecular weight of 1409.39 g/mol, XLogP of 11.70, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(oxiran-2-ylmethylamino)-3-oxopropyl] 3-phenyl-2-[11,14,22,26-tetrakis(3-cyanophenoxy)-18-[1-[3-(oxiran-2-ylmethylamino)-3-oxopropoxy]-1-oxo-3-phenylpropan-2-yl]-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]propanoate is sourced from PubChem (CID 166050163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).