2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide

C72H46F6N8O14 — CID 167210881

IUPAC2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide
SMILESN#Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C#N)cc5)c5c6c(Oc7ccc(C#N)cc7)cc7c8c(cc(Oc9ccc(C#N)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(CC2CO2)CC2CO2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(CC2CO2)CC2CO2)C3=O)cc1
InChIInChI=1S/C72H46F6N8O14/c73-71(74,75)21-51(69(91)83(27-43-31-93-43)28-44-32-94-44)85-65(87)47-17-53(97-39-9-1-35(23-79)2-10-39)59-60-54(98-40-11-3-36(24-80)4-12-40)18-49-58-50(68(90)86(67(49)89)52(22-72(76,77)78)70(92)84(29-45-33-95-45)30-46-34-96-46)20-56(100-42-15-7-38(26-82)8-16-42)62(64(58)60)61-55(19-48(66(85)88)57(47)63(59)61)99-41-13-5-37(25-81)6-14-41/h1-20,43-46,51-52H,21-22,27-34H2
InChIKeyXZEYLMQNJHFMGR-UHFFFAOYSA-N
MW1361.19 g/mol
LogP11.48
Rot. Bonds22

About 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide

2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide (PubChem CID 167210881) has the molecular formula C72H46F6N8O14 and a molecular weight of 1361.19 g/mol. Its IUPAC name is 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide
PubChem CID167210881
Molecular FormulaC72H46F6N8O14
Molecular Weight1361.19 g/mol
Exact Mass1360.30
IUPAC Name2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide
SMILESN#Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C#N)cc5)c5c6c(Oc7ccc(C#N)cc7)cc7c8c(cc(Oc9ccc(C#N)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(CC2CO2)CC2CO2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(CC2CO2)CC2CO2)C3=O)cc1
InChIInChI=1S/C72H46F6N8O14/c73-71(74,75)21-51(69(91)83(27-43-31-93-43)28-44-32-94-44)85-65(87)47-17-53(97-39-9-1-35(23-79)2-10-39)59-60-54(98-40-11-3-36(24-80)4-12-40)18-49-58-50(68(90)86(67(49)89)52(22-72(76,77)78)70(92)84(29-45-33-95-45)30-46-34-96-46)20-56(100-42-15-7-38(26-82)8-16-42)62(64(58)60)61-55(19-48(66(85)88)57(47)63(59)61)99-41-13-5-37(25-81)6-14-41/h1-20,43-46,51-52H,21-22,27-34H2
InChIKeyXZEYLMQNJHFMGR-UHFFFAOYSA-N
XLogP11.48
TPSA297.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.19
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide?
The IUPAC name of 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide (CID 167210881) is 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide.
What is the SMILES notation for 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide?
The canonical SMILES for 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide is N#Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C#N)cc5)c5c6c(Oc7ccc(C#N)cc7)cc7c8c(cc(Oc9ccc(C#N)cc9)c(c2c45)c86)C(=O)N(C(CC(F)(F)F)C(=O)N(CC2CO2)CC2CO2)C7=O)C(=O)N(C(CC(F)(F)F)C(=O)N(CC2CO2)CC2CO2)C3=O)cc1.
What is the InChIKey of 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide?
The InChIKey is XZEYLMQNJHFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46F6N8O14/c73-71(74,75)21-51(69(91)83(27-43-31-93-43)28-44-32-94-44)85-65(87)47-17-53(97-39-9-1-35(23-79)2-10-39)59-60-54(98-40-11-3-36(24-80)4-12-40)18-49-58-50(68(90)86(67(49)89)52(22-72(76,77)78)70(92)84(29-45-33-95-45)30-46-34-96-46)20-56(100-42-15-7-38(26-82)8-16-42)62(64(58)60)61-55(19-48(66(85)88)57(47)63(59)61)99-41-13-5-37(25-81)6-14-41/h1-20,43-46,51-52H,21-22,27-34H2.
What are the key properties of 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide?
2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide has a molecular weight of 1361.19 g/mol, XLogP of 11.48, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[1-[bis(oxiran-2-ylmethyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]-11,14,22,26-tetrakis(4-cyanophenoxy)-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]-4,4,4-trifluoro-N,N-bis(oxiran-2-ylmethyl)butanamide is sourced from PubChem (CID 167210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).