2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate

C190H204N16O24 — CID 139251252

IUPAC2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
SMILESCN1C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCOC(=O)Cc2ccc3c4c2C=CCC=4C2=CC=CC4=CC=CC=3C42)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCOC(=O)Cc2ccc3c4c2C=CCC=4C2=CC=CC4=CC=CC=3C42)NC(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C98H104N8O12.C92H100N8O12/c1-103-67-39-35-65(53-67)93(111)101-83(49-57-17-7-5-8-18-57)97(115)106(4)70-42-34-64(52-70)92(110)100-82(46-48-118-86(108)56-62-38-44-80-76-30-14-24-60-22-12-28-74(88(60)76)78-32-16-26-72(62)90(78)80)96(114)104(2)68-40-36-66(54-68)94(112)102-84(50-58-19-9-6-10-20-58)98(116)105(3)69-41-33-63(51-69)91(109)99-81(95(103)113)45-47-117-85(107)55-61-37-43-79-75-29-13-23-59-21-11-27-73(87(59)75)77-31-15-25-71(61)89(77)79;1-97-69-29-15-27-67(49-69)87(105)95-77(53-111-79(101)51-63-39-37-61-35-33-57-21-11-23-59-41-43-73(63)83(61)81(57)59)91(109)100(4)72-32-14-26-66(48-72)86(104)94-76(46-56-19-9-6-10-20-56)90(108)98(2)70-30-16-28-68(50-70)88(106)96-78(54-112-80(102)52-64-40-38-62-36-34-58-22-12-24-60-42-44-74(64)84(62)82(58)60)92(110)99(3)71-31-13-25-65(47-71)85(103)93-75(89(97)107)45-55-17-7-5-8-18-55/h5-30,37-38,43-44,63-70,81-84,87-88H,31-36,39-42,45-56H2,1-4H3,(H,99,109)(H,100,110)(H,101,111)(H,102,112);5-12,17-24,33-44,65-72,75-78H,13-16,25-32,45-54H2,1-4H3,(H,93,103)(H,94,104)(H,95,105)(H,96,106)/t63-,64-,65-,66-,67+,68+,69+,70+,81-,82-,83-,84+,87?,88?;65-,66-,67-,68-,69+,70+,71+,72+,75-,76-,77-,78-/m11/s1
InChIKeyXDAQNBUHSCFBOS-DLYIHFJRSA-N
MW3095.81 g/mol
LogP19.83
Rot. Bonds26

About 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate

2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate (PubChem CID 139251252) has the molecular formula C190H204N16O24 and a molecular weight of 3095.81 g/mol. Its IUPAC name is 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate.

Molecular Properties

Compound Name2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
PubChem CID139251252
Molecular FormulaC190H204N16O24
Molecular Weight3095.81 g/mol
Exact Mass3093.52
IUPAC Name2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
SMILESCN1C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCOC(=O)Cc2ccc3c4c2C=CCC=4C2=CC=CC4=CC=CC=3C42)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCOC(=O)Cc2ccc3c4c2C=CCC=4C2=CC=CC4=CC=CC=3C42)NC(=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C98H104N8O12.C92H100N8O12/c1-103-67-39-35-65(53-67)93(111)101-83(49-57-17-7-5-8-18-57)97(115)106(4)70-42-34-64(52-70)92(110)100-82(46-48-118-86(108)56-62-38-44-80-76-30-14-24-60-22-12-28-74(88(60)76)78-32-16-26-72(62)90(78)80)96(114)104(2)68-40-36-66(54-68)94(112)102-84(50-58-19-9-6-10-20-58)98(116)105(3)69-41-33-63(51-69)91(109)99-81(95(103)113)45-47-117-85(107)55-61-37-43-79-75-29-13-23-59-21-11-27-73(87(59)75)77-31-15-25-71(61)89(77)79;1-97-69-29-15-27-67(49-69)87(105)95-77(53-111-79(101)51-63-39-37-61-35-33-57-21-11-23-59-41-43-73(63)83(61)81(57)59)91(109)100(4)72-32-14-26-66(48-72)86(104)94-76(46-56-19-9-6-10-20-56)90(108)98(2)70-30-16-28-68(50-70)88(106)96-78(54-112-80(102)52-64-40-38-62-36-34-58-22-12-24-60-42-44-74(64)84(62)82(58)60)92(110)99(3)71-31-13-25-65(47-71)85(103)93-75(89(97)107)45-55-17-7-5-8-18-55/h5-30,37-38,43-44,63-70,81-84,87-88H,31-36,39-42,45-56H2,1-4H3,(H,99,109)(H,100,110)(H,101,111)(H,102,112);5-12,17-24,33-44,65-72,75-78H,13-16,25-32,45-54H2,1-4H3,(H,93,103)(H,94,104)(H,95,105)(H,96,106)/t63-,64-,65-,66-,67+,68+,69+,70+,81-,82-,83-,84+,87?,88?;65-,66-,67-,68-,69+,70+,71+,72+,75-,76-,77-,78-/m11/s1
InChIKeyXDAQNBUHSCFBOS-DLYIHFJRSA-N
XLogP19.83
TPSA500.48 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003095.81
LogP ≤ 519.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate with MolForge

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Related Compounds

[(1S,4R,7S,11S,14R,17R,21S,24R,27R,31R,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251237
(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251242
3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251286
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(2-hydroxyethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251230
(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251288
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-2,12,22,32-tetramethyl-4,14,24,34-tetrakis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251260
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
3-benzyl-1-cyclopentyl-6-methylpiperazine-2,5-dione
CID 64958470
trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 12050539
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
CID 171948945
(2S,5S)-5-benzyl-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one
CID 46192062
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate?
The IUPAC name of 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate (CID 139251252) is 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate.
What is the SMILES notation for 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate?
The canonical SMILES for 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate is CN1C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCOC(=O)Cc2ccc3c4c2C=CCC=4C2=CC=CC4=CC=CC=3C42)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCOC(=O)Cc2ccc3c4c2C=CCC=4C2=CC=CC4=CC=CC=3C42)NC(=O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate?
The InChIKey is XDAQNBUHSCFBOS-DLYIHFJRSA-N. The full InChI is InChI=1S/C98H104N8O12.C92H100N8O12/c1-103-67-39-35-65(53-67)93(111)101-83(49-57-17-7-5-8-18-57)97(115)106(4)70-42-34-64(52-70)92(110)100-82(46-48-118-86(108)56-62-38-44-80-76-30-14-24-60-22-12-28-74(88(60)76)78-32-16-26-72(62)90(78)80)96(114)104(2)68-40-36-66(54-68)94(112)102-84(50-58-19-9-6-10-20-58)98(116)105(3)69-41-33-63(51-69)91(109)99-81(95(103)113)45-47-117-85(107)55-61-37-43-79-75-29-13-23-59-21-11-27-73(87(59)75)77-31-15-25-71(61)89(77)79;1-97-69-29-15-27-67(49-69)87(105)95-77(53-111-79(101)51-63-39-37-61-35-33-57-21-11-23-59-41-43-73(63)83(61)81(57)59)91(109)100(4)72-32-14-26-66(48-72)86(104)94-76(46-56-19-9-6-10-20-56)90(108)98(2)70-30-16-28-68(50-70)88(106)96-78(54-112-80(102)52-64-40-38-62-36-34-58-22-12-24-60-42-44-74(64)84(62)82(58)60)92(110)99(3)71-31-13-25-65(47-71)85(103)93-75(89(97)107)45-55-17-7-5-8-18-55/h5-30,37-38,43-44,63-70,81-84,87-88H,31-36,39-42,45-56H2,1-4H3,(H,99,109)(H,100,110)(H,101,111)(H,102,112);5-12,17-24,33-44,65-72,75-78H,13-16,25-32,45-54H2,1-4H3,(H,93,103)(H,94,104)(H,95,105)(H,96,106)/t63-,64-,65-,66-,67+,68+,69+,70+,81-,82-,83-,84+,87?,88?;65-,66-,67-,68-,69+,70+,71+,72+,75-,76-,77-,78-/m11/s1.
What are the key properties of 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate?
2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate has a molecular weight of 3095.81 g/mol, XLogP of 19.83, 26 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate is sourced from PubChem (CID 139251252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).