[4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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

C74H50F6N4O14 — CID 167210840

IUPAC[4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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
SMILESO=C(Oc1ccc(NCC2CO2)cc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Oc1ccc(NCC2CO2)cc1)C5=O
InChIInChI=1S/C74H50F6N4O14/c75-73(76,77)33-53(71(89)97-45-25-21-39(22-26-45)81-35-47-37-91-47)83-67(85)49-29-55(93-41-13-5-1-6-14-41)61-62-56(94-42-15-7-2-8-16-42)30-51-60-52(70(88)84(69(51)87)54(34-74(78,79)80)72(90)98-46-27-23-40(24-28-46)82-36-48-38-92-48)32-58(96-44-19-11-4-12-20-44)64(66(60)62)63-57(95-43-17-9-3-10-18-43)31-50(68(83)86)59(49)65(61)63/h1-32,47-48,53-54,81-82H,33-38H2
InChIKeyXPETZUWQTQDXTL-UHFFFAOYSA-N
MW1333.22 g/mol
LogP15.57
Rot. Bonds22

About [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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

[4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 167210840) has the molecular formula C74H50F6N4O14 and a molecular weight of 1333.22 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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[4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 CID167210840
Molecular FormulaC74H50F6N4O14
Molecular Weight1333.22 g/mol
Exact Mass1332.32
IUPAC Name[4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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
SMILESO=C(Oc1ccc(NCC2CO2)cc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Oc1ccc(NCC2CO2)cc1)C5=O
InChIInChI=1S/C74H50F6N4O14/c75-73(76,77)33-53(71(89)97-45-25-21-39(22-26-45)81-35-47-37-91-47)83-67(85)49-29-55(93-41-13-5-1-6-14-41)61-62-56(94-42-15-7-2-8-16-42)30-51-60-52(70(88)84(69(51)87)54(34-74(78,79)80)72(90)98-46-27-23-40(24-28-46)82-36-48-38-92-48)32-58(96-44-19-11-4-12-20-44)64(66(60)62)63-57(95-43-17-9-3-10-18-43)31-50(68(83)86)59(49)65(61)63/h1-32,47-48,53-54,81-82H,33-38H2
InChIKeyXPETZUWQTQDXTL-UHFFFAOYSA-N
XLogP15.57
TPSA213.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.22
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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'}

Analyze [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 167210840) is [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 O=C(Oc1ccc(NCC2CO2)cc1)C(CC(F)(F)F)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(F)(F)F)C(=O)Oc1ccc(NCC2CO2)cc1)C5=O.
What is the InChIKey of [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 XPETZUWQTQDXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50F6N4O14/c75-73(76,77)33-53(71(89)97-45-25-21-39(22-26-45)81-35-47-37-91-47)83-67(85)49-29-55(93-41-13-5-1-6-14-41)61-62-56(94-42-15-7-2-8-16-42)30-51-60-52(70(88)84(69(51)87)54(34-74(78,79)80)72(90)98-46-27-23-40(24-28-46)82-36-48-38-92-48)32-58(96-44-19-11-4-12-20-44)64(66(60)62)63-57(95-43-17-9-3-10-18-43)31-50(68(83)86)59(49)65(61)63/h1-32,47-48,53-54,81-82H,33-38H2.
What are the key properties of [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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?
[4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 1333.22 g/mol, XLogP of 15.57, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethylamino)phenyl] 4,4,4-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[4,4,4-trifluoro-1-[4-(oxiran-2-ylmethylamino)phenoxy]-1-oxobutan-2-yl]-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 167210840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).