3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide

C222H184N20O38 — CID 167623252

About 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide

3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide (PubChem CID 167623252) has the molecular formula C222H184N20O38 and a molecular weight of 3740.02 g/mol. Its IUPAC name is 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide
• PubChem CID: 167623252
• Molecular Formula: C222H184N20O38
• Molecular Weight: 3740.02 g/mol
• Exact Mass: 3737.31
• IUPAC Name: 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide
• SMILES: CCCNC(=O)C(Cc1ccncc1)N1C(=O)c2cc(Oc3cccc(-c4cccc(C(=O)NCC5CO5)c4)c3)c3c4c(Oc5cccc(-c6cccc(C(=O)NCC7CO7)c6)c5)cc5c6c(cc(Oc7cccc(-c8cccc(C(=O)NCC9CO9)c8)c7)c(c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccncc1)C(=O)NCCC)C5=O.CCOCCNC(=O)C(Cc1ccncc1)N1C(=O)c2cc(Oc3cccc(-c4cccc(C(=O)NCC5CO5)c4)c3)c3c4c(Oc5cccc(-c6cccc(C(=O)NCC7CO7)c6)c5)cc5c6c(cc(Oc7cccc(-c8cccc(C(=O)NCC9CO9)c8)c7)c(c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccncc1)C(=O)NCCOCC)C5=O
• InChI: InChI=1S/C112H94N10O20.C110H90N10O18/c1-3-133-39-37-115-107(127)89(41-63-29-33-113-34-30-63)121-109(129)85-51-91(139-77-25-9-17-69(47-77)65-13-5-21-73(43-65)103(123)117-55-81-59-135-81)97-99-93(141-79-27-11-19-71(49-79)67-15-7-23-75(45-67)105(125)119-57-83-61-137-83)53-87-96-88(112(132)122(111(87)131)90(42-64-31-35-114-36-32-64)108(128)116-38-40-134-4-2)54-94(142-80-28-12-20-72(50-80)68-16-8-24-76(46-68)106(126)120-58-84-62-138-84)100(102(96)99)98-92(52-86(110(121)130)95(85)101(97)98)140-78-26-10-18-70(48-78)66-14-6-22-74(44-66)104(124)118-56-82-60-136-82;1-3-33-113-105(125)87(39-61-29-35-111-36-30-61)119-107(127)83-49-89(135-75-25-9-17-67(45-75)63-13-5-21-71(41-63)101(121)115-53-79-57-131-79)95-97-91(137-77-27-11-19-69(47-77)65-15-7-23-73(43-65)103(123)117-55-81-59-133-81)51-85-94-86(110(130)120(109(85)129)88(106(126)114-34-4-2)40-62-31-37-112-38-32-62)52-92(138-78-28-12-20-70(48-78)66-16-8-24-74(44-66)104(124)118-56-82-60-134-82)98(100(94)97)96-90(50-84(108(119)128)93(83)99(95)96)136-76-26-10-18-68(46-76)64-14-6-22-72(42-64)102(122)116-54-80-58-132-80/h5-36,43-54,81-84,89-90H,3-4,37-42,55-62H2,1-2H3,(H,115,127)(H,116,128)(H,117,123)(H,118,124)(H,119,125)(H,120,126);5-32,35-38,41-52,79-82,87-88H,3-4,33-34,39-40,53-60H2,1-2H3,(H,113,125)(H,114,126)(H,115,121)(H,116,122)(H,117,123)(H,118,124)
• InChIKey: MSSNAOISOAAKER-UHFFFAOYSA-N
• XLogP: 31.94
• TPSA: 742.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 76
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3740.02
LogP ≤ 5	31.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

The IUPAC name of 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide (CID 167623252) is 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide.

What is the SMILES notation for 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

The canonical SMILES for 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide is CCCNC(=O)C(Cc1ccncc1)N1C(=O)c2cc(Oc3cccc(-c4cccc(C(=O)NCC5CO5)c4)c3)c3c4c(Oc5cccc(-c6cccc(C(=O)NCC7CO7)c6)c5)cc5c6c(cc(Oc7cccc(-c8cccc(C(=O)NCC9CO9)c8)c7)c(c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccncc1)C(=O)NCCC)C5=O.CCOCCNC(=O)C(Cc1ccncc1)N1C(=O)c2cc(Oc3cccc(-c4cccc(C(=O)NCC5CO5)c4)c3)c3c4c(Oc5cccc(-c6cccc(C(=O)NCC7CO7)c6)c5)cc5c6c(cc(Oc7cccc(-c8cccc(C(=O)NCC9CO9)c8)c7)c(c7c(Oc8cccc(-c9cccc(C(=O)NCC%10CO%10)c9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccncc1)C(=O)NCCOCC)C5=O.

What is the InChIKey of 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

The InChIKey is MSSNAOISOAAKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H94N10O20.C110H90N10O18/c1-3-133-39-37-115-107(127)89(41-63-29-33-113-34-30-63)121-109(129)85-51-91(139-77-25-9-17-69(47-77)65-13-5-21-73(43-65)103(123)117-55-81-59-135-81)97-99-93(141-79-27-11-19-71(49-79)67-15-7-23-75(45-67)105(125)119-57-83-61-137-83)53-87-96-88(112(132)122(111(87)131)90(42-64-31-35-114-36-32-64)108(128)116-38-40-134-4-2)54-94(142-80-28-12-20-72(50-80)68-16-8-24-76(46-68)106(126)120-58-84-62-138-84)100(102(96)99)98-92(52-86(110(121)130)95(85)101(97)98)140-78-26-10-18-70(48-78)66-14-6-22-74(44-66)104(124)118-56-82-60-136-82;1-3-33-113-105(125)87(39-61-29-35-111-36-30-61)119-107(127)83-49-89(135-75-25-9-17-67(45-75)63-13-5-21-71(41-63)101(121)115-53-79-57-131-79)95-97-91(137-77-27-11-19-69(47-77)65-15-7-23-73(43-65)103(123)117-55-81-59-133-81)51-85-94-86(110(130)120(109(85)129)88(106(126)114-34-4-2)40-62-31-37-112-38-32-62)52-92(138-78-28-12-20-70(48-78)66-16-8-24-74(44-66)104(124)118-56-82-60-134-82)98(100(94)97)96-90(50-84(108(119)128)93(83)99(95)96)136-76-26-10-18-68(46-76)64-14-6-22-72(42-64)102(122)116-54-80-58-132-80/h5-36,43-54,81-84,89-90H,3-4,37-42,55-62H2,1-2H3,(H,115,127)(H,116,128)(H,117,123)(H,118,124)(H,119,125)(H,120,126);5-32,35-38,41-52,79-82,87-88H,3-4,33-34,39-40,53-60H2,1-2H3,(H,113,125)(H,114,126)(H,115,121)(H,116,122)(H,117,123)(H,118,124).

What are the key properties of 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide?

3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide has a molecular weight of 3740.02 g/mol, XLogP of 31.94, 76 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7,18-bis[1-(2-ethoxyethylamino)-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;N-(oxiran-2-ylmethyl)-3-[3-[[14,22,26-tris[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(propylamino)-3-pyridin-4-ylpropan-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-11-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 167623252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).