3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide

C110H78F12N10O18 — CID 166049148

About 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide

3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide (PubChem CID 166049148) has the molecular formula C110H78F12N10O18 and a molecular weight of 2055.86 g/mol. Its IUPAC name is 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide
• PubChem CID: 166049148
• Molecular Formula: C110H78F12N10O18
• Molecular Weight: 2055.86 g/mol
• Exact Mass: 2054.53
• IUPAC Name: 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide
• SMILES: O=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C4=O)c2)c1
• InChI: InChI=1S/C110H78F12N10O18/c111-107(112,113)105(108(114,115)116)129-99(137)81(33-55-25-29-123-30-26-55)131-101(139)77-43-83(147-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(133)125-47-73-51-143-73)89-90-84(148-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(134)126-48-74-52-144-74)44-79-88-80(104(142)132(103(79)141)82(34-56-27-31-124-32-28-56)100(138)130-106(109(117,118)119)110(120,121)122)46-86(150-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(136)128-50-76-54-146-76)92(94(88)90)91-85(45-78(102(131)140)87(77)93(89)91)149-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(135)127-49-75-53-145-75/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,125,133)(H,126,134)(H,127,135)(H,128,136)(H,129,137)(H,130,138)
• InChIKey: ADNJYNOACIOINU-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 362.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.86
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	6
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-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide?

The IUPAC name of 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide (CID 166049148) is 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide?

The canonical SMILES for 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide is O=C(NCC1CO1)c1cccc(-c2cccc(Oc3cc4c5c(cc(Oc6cccc(-c7cccc(C(=O)NCC8CO8)c7)c6)c6c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc8c9c(cc(Oc%10cccc(-c%11cccc(C(=O)NCC%12CO%12)c%11)c%10)c(c3c56)c97)C(=O)N(C(Cc3ccncc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccncc3)C(=O)NC(C(F)(F)F)C(F)(F)F)C4=O)c2)c1.

What is the InChIKey of 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide?

The InChIKey is ADNJYNOACIOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H78F12N10O18/c111-107(112,113)105(108(114,115)116)129-99(137)81(33-55-25-29-123-30-26-55)131-101(139)77-43-83(147-69-21-5-13-61(39-69)57-9-1-17-65(35-57)95(133)125-47-73-51-143-73)89-90-84(148-70-22-6-14-62(40-70)58-10-2-18-66(36-58)96(134)126-48-74-52-144-74)44-79-88-80(104(142)132(103(79)141)82(34-56-27-31-124-32-28-56)100(138)130-106(109(117,118)119)110(120,121)122)46-86(150-72-24-8-16-64(42-72)60-12-4-20-68(38-60)98(136)128-50-76-54-146-76)92(94(88)90)91-85(45-78(102(131)140)87(77)93(89)91)149-71-23-7-15-63(41-71)59-11-3-19-67(37-59)97(135)127-49-75-53-145-75/h1-32,35-46,73-76,81-82,105-106H,33-34,47-54H2,(H,125,133)(H,126,134)(H,127,135)(H,128,136)(H,129,137)(H,130,138).

What are the key properties of 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide?

3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide has a molecular weight of 2055.86 g/mol, XLogP of 18.51, 34 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7,18-bis[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-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-11-yl]oxy]phenyl]-N-(oxiran-2-ylmethyl)benzamide is sourced from PubChem (CID 166049148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).