2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide

C86H58F6N8O18 — CID 167210867

IUPAC2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide
SMILESO=C(C(N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)N(c1cc(OCC2CO2)ccn1)c1cc(OCC2CO2)ccn1)C(F)(F)F)C5=O)C(F)(F)F)N(c1cc(OCC2CO2)ccn1)c1cc(OCC2CO2)ccn1
InChIInChI=1S/C86H58F6N8O18/c87-85(88,89)77(83(105)97(65-29-49(21-25-93-65)107-37-53-41-111-53)66-30-50(22-26-94-66)108-38-54-42-112-54)99-79(101)57-33-61(115-45-13-5-1-6-14-45)71-72-62(116-46-15-7-2-8-16-46)34-59-70-60(36-64(118-48-19-11-4-12-20-48)74(76(70)72)73-63(117-47-17-9-3-10-18-47)35-58(80(99)102)69(57)75(71)73)82(104)100(81(59)103)78(86(90,91)92)84(106)98(67-31-51(23-27-95-67)109-39-55-43-113-55)68-32-52(24-28-96-68)110-40-56-44-114-56/h1-36,53-56,77-78H,37-44H2
InChIKeyFIUKMCHJJKNRJG-UHFFFAOYSA-N
MW1605.44 g/mol
LogP15.38
Rot. Bonds28

About 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide

2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide (PubChem CID 167210867) has the molecular formula C86H58F6N8O18 and a molecular weight of 1605.44 g/mol. Its IUPAC name is 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide
PubChem CID167210867
Molecular FormulaC86H58F6N8O18
Molecular Weight1605.44 g/mol
Exact Mass1604.38
IUPAC Name2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide
SMILESO=C(C(N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)N(c1cc(OCC2CO2)ccn1)c1cc(OCC2CO2)ccn1)C(F)(F)F)C5=O)C(F)(F)F)N(c1cc(OCC2CO2)ccn1)c1cc(OCC2CO2)ccn1
InChIInChI=1S/C86H58F6N8O18/c87-85(88,89)77(83(105)97(65-29-49(21-25-93-65)107-37-53-41-111-53)66-30-50(22-26-94-66)108-38-54-42-112-54)99-79(101)57-33-61(115-45-13-5-1-6-14-45)71-72-62(116-46-15-7-2-8-16-46)34-59-70-60(36-64(118-48-19-11-4-12-20-48)74(76(70)72)73-63(117-47-17-9-3-10-18-47)35-58(80(99)102)69(57)75(71)73)82(104)100(81(59)103)78(86(90,91)92)84(106)98(67-31-51(23-27-95-67)109-39-55-43-113-55)68-32-52(24-28-96-68)110-40-56-44-114-56/h1-36,53-56,77-78H,37-44H2
InChIKeyFIUKMCHJJKNRJG-UHFFFAOYSA-N
XLogP15.38
TPSA290.90 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.44
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide?
The IUPAC name of 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide (CID 167210867) is 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide?
The canonical SMILES for 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide is O=C(C(N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)N(c1cc(OCC2CO2)ccn1)c1cc(OCC2CO2)ccn1)C(F)(F)F)C5=O)C(F)(F)F)N(c1cc(OCC2CO2)ccn1)c1cc(OCC2CO2)ccn1.
What is the InChIKey of 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide?
The InChIKey is FIUKMCHJJKNRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H58F6N8O18/c87-85(88,89)77(83(105)97(65-29-49(21-25-93-65)107-37-53-41-111-53)66-30-50(22-26-94-66)108-38-54-42-112-54)99-79(101)57-33-61(115-45-13-5-1-6-14-45)71-72-62(116-46-15-7-2-8-16-46)34-59-70-60(36-64(118-48-19-11-4-12-20-48)74(76(70)72)73-63(117-47-17-9-3-10-18-47)35-58(80(99)102)69(57)75(71)73)82(104)100(81(59)103)78(86(90,91)92)84(106)98(67-31-51(23-27-95-67)109-39-55-43-113-55)68-32-52(24-28-96-68)110-40-56-44-114-56/h1-36,53-56,77-78H,37-44H2.
What are the key properties of 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide?
2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide has a molecular weight of 1605.44 g/mol, XLogP of 15.38, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-[3-[bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]-3,3,3-trifluoro-N,N-bis[4-(oxiran-2-ylmethoxy)-2-pyridinyl]propanamide is sourced from PubChem (CID 167210867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).