(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

C144H192N16O24 — CID 139251260

IUPAC(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
SMILESCN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/2C72H96N8O12/c2*1-77-57-33-17-29-53(37-57)65(81)74-62(46-90-42-50-23-11-6-12-24-50)70(86)79(3)59-35-19-31-55(39-59)67(83)76-64(48-92-44-52-27-15-8-16-28-52)72(88)80(4)60-36-20-32-56(40-60)68(84)75-63(47-91-43-51-25-13-7-14-26-51)71(87)78(2)58-34-18-30-54(38-58)66(82)73-61(69(77)85)45-89-41-49-21-9-5-10-22-49/h2*5-16,21-28,53-64H,17-20,29-48H2,1-4H3,(H,73,82)(H,74,81)(H,75,84)(H,76,83)/t2*53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-/m11/s1
InChIKeyKYQBTUNKSNYNPA-OVPDXSNISA-N
MW2531.21 g/mol
LogP13.75
Rot. Bonds32

About (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

(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 (PubChem CID 139251260) has the molecular formula C144H192N16O24 and a molecular weight of 2531.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139251260
Molecular FormulaC144H192N16O24
Molecular Weight2531.21 g/mol
Exact Mass2529.43
IUPAC Name(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
SMILESCN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/2C72H96N8O12/c2*1-77-57-33-17-29-53(37-57)65(81)74-62(46-90-42-50-23-11-6-12-24-50)70(86)79(3)59-35-19-31-55(39-59)67(83)76-64(48-92-44-52-27-15-8-16-28-52)72(88)80(4)60-36-20-32-56(40-60)68(84)75-63(47-91-43-51-25-13-7-14-26-51)71(87)78(2)58-34-18-30-54(38-58)66(82)73-61(69(77)85)45-89-41-49-21-9-5-10-22-49/h2*5-16,21-28,53-64H,17-20,29-48H2,1-4H3,(H,73,82)(H,74,81)(H,75,84)(H,76,83)/t2*53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-/m11/s1
InChIKeyKYQBTUNKSNYNPA-OVPDXSNISA-N
XLogP13.75
TPSA469.12 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002531.21
LogP ≤ 513.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide
CID 46830330
(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 131931267
(6R)-1-benzyl-3-(phenylmethoxymethyl)-6-prop-2-enylpiperazine-2,5-dione
CID 138547119
formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 154913094
(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
(3R)-3-(phenylmethoxymethyl)piperazine-2,5-dione
CID 69212263
(7S,9aR)-2-(4-methylbenzoyl)-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is KYQBTUNKSNYNPA-OVPDXSNISA-N. The full InChI is InChI=1S/2C72H96N8O12/c2*1-77-57-33-17-29-53(37-57)65(81)74-62(46-90-42-50-23-11-6-12-24-50)70(86)79(3)59-35-19-31-55(39-59)67(83)76-64(48-92-44-52-27-15-8-16-28-52)72(88)80(4)60-36-20-32-56(40-60)68(84)75-63(47-91-43-51-25-13-7-14-26-51)71(87)78(2)58-34-18-30-54(38-58)66(82)73-61(69(77)85)45-89-41-49-21-9-5-10-22-49/h2*5-16,21-28,53-64H,17-20,29-48H2,1-4H3,(H,73,82)(H,74,81)(H,75,84)(H,76,83)/t2*53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 2531.21 g/mol, XLogP of 13.75, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139251260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).