Question 1

What is the IUPAC name of 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide?

Accepted Answer

The IUPAC name of 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide (CID 167614258) is 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide.

Question 2

What is the SMILES notation for 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide?

Accepted Answer

The canonical SMILES for 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide is C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C(C)C)C7=O)C(=O)N(C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C(C)C)C3=O)cc1.CO[Si](CCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(C(C)(C)CC[Si](OC)(OC)OC)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC[Si](OC)(OC)OC)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)C(C)C)C7=O)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)C(C)C)C3=O)cc1)(OC)OC.

Question 3

What is the InChIKey of 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide?

Accepted Answer

The InChIKey is LMVGWQCYBFNQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H132N4O22Si4.C110H100N4O18/c1-73(2)103(109(123)115(79-37-29-25-30-38-79)80-39-31-26-32-40-80)117-105(119)87-69-91(137-83-53-45-75(46-54-83)111(5,6)61-65-141(125-13,126-14)127-15)97-99-93(139-85-57-49-77(50-58-85)113(9,10)63-67-143(131-19,132-20)133-21)71-89-96-90(108(122)118(107(89)121)104(74(3)4)110(124)116(81-41-33-27-34-42-81)82-43-35-28-36-44-82)72-94(140-86-59-51-78(52-60-86)114(11,12)64-68-144(134-22,135-23)136-24)100(102(96)99)98-92(70-88(106(117)120)95(87)101(97)98)138-84-55-47-76(48-56-84)112(7,8)62-66-142(128-16,129-17)130-18;1-65(2)99(105(119)111(61-75-25-17-13-18-26-75)62-76-27-19-14-20-28-76)113-101(115)83-57-87(129-79-41-33-71(34-42-79)49-53-125-107(121)67(5)6)93-95-89(131-81-45-37-73(38-46-81)51-55-127-109(123)69(9)10)59-85-92-86(104(118)114(103(85)117)100(66(3)4)106(120)112(63-77-29-21-15-22-30-77)64-78-31-23-16-24-32-78)60-90(132-82-47-39-74(40-48-82)52-56-128-110(124)70(11)12)96(98(92)95)94-88(58-84(102(113)116)91(83)97(93)94)130-80-43-35-72(36-44-80)50-54-126-108(122)68(7)8/h25-60,69-74,103-104H,61-68H2,1-24H3;13-48,57-60,65-66,99-100H,5,7,9,11,49-56,61-64H2,1-4,6,8,10,12H3.

Question 4

What are the key properties of 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide?

Accepted Answer

2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide has a molecular weight of 3788.68 g/mol, XLogP of 46.31, 84 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide is sourced from PubChem (CID 167614258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide
PubChem CID	167614258
Molecular Formula	C224H232N8O40Si4
Molecular Weight	3788.68 g/mol
Exact Mass	3785.54
IUPAC Name	2-[4-[[7,18-bis[1-(dibenzylamino)-3-methyl-1-oxobutan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]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]ethyl 2-methylprop-2-enoate;3-methyl-2-[18-[3-methyl-1-oxo-1-(N-phenylanilino)butan-2-yl]-11,14,22,26-tetrakis[4-(2-methyl-4-trimethoxysilylbutan-2-yl)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-7-yl]-N,N-diphenylbutanamide
SMILES	C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C(C)C)C7=O)C(=O)N(C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C(C)C)C3=O)cc1.CO[Si](CCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC[Si](OC)(OC)OC)cc5)c5c6c(Oc7ccc(C(C)(C)CC[Si](OC)(OC)OC)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC[Si](OC)(OC)OC)cc9)c(c2c45)c86)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)C(C)C)C7=O)C(=O)N(C(C(=O)N(c2ccccc2)c2ccccc2)C(C)C)C3=O)cc1)(OC)OC
InChI	InChI=1S/C114H132N4O22Si4.C110H100N4O18/c1-73(2)103(109(123)115(79-37-29-25-30-38-79)80-39-31-26-32-40-80)117-105(119)87-69-91(137-83-53-45-75(46-54-83)111(5,6)61-65-141(125-13,126-14)127-15)97-99-93(139-85-57-49-77(50-58-85)113(9,10)63-67-143(131-19,132-20)133-21)71-89-96-90(108(122)118(107(89)121)104(74(3)4)110(124)116(81-41-33-27-34-42-81)82-43-35-28-36-44-82)72-94(140-86-59-51-78(52-60-86)114(11,12)64-68-144(134-22,135-23)136-24)100(102(96)99)98-92(70-88(106(117)120)95(87)101(97)98)138-84-55-47-76(48-56-84)112(7,8)62-66-142(128-16,129-17)130-18;1-65(2)99(105(119)111(61-75-25-17-13-18-26-75)62-76-27-19-14-20-28-76)113-101(115)83-57-87(129-79-41-33-71(34-42-79)49-53-125-107(121)67(5)6)93-95-89(131-81-45-37-73(38-46-81)51-55-127-109(123)69(9)10)59-85-92-86(104(118)114(103(85)117)100(66(3)4)106(120)112(63-77-29-21-15-22-30-77)64-78-31-23-16-24-32-78)60-90(132-82-47-39-74(40-48-82)52-56-128-110(124)70(11)12)96(98(92)95)94-88(58-84(102(113)116)91(83)97(93)94)130-80-43-35-72(36-44-80)50-54-126-108(122)68(7)8/h25-60,69-74,103-104H,61-68H2,1-24H3;13-48,57-60,65-66,99-100H,5,7,9,11,49-56,61-64H2,1-4,6,8,10,12H3
InChIKey	LMVGWQCYBFNQSJ-UHFFFAOYSA-N
XLogP	46.31
TPSA	520.56 Å²
H-Bond Donors
H-Bond Acceptors	40
Rotatable Bonds	84
Heavy Atoms	276
Complexity	—

Rule	Value
MW ≤ 500	3788.68
LogP ≤ 5	46.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions