(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

C58H84N8O10 — CID 139251230

IUPAC(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
SMILESCN1C(=O)[C@@H](CCO)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](CCO)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C58H84N8O10/c1-63-43-23-13-21-41(35-43)53(71)61-49(31-37-15-7-5-8-16-37)57(75)66(4)46-26-12-20-40(34-46)52(70)60-48(28-30-68)56(74)64(2)44-24-14-22-42(36-44)54(72)62-50(32-38-17-9-6-10-18-38)58(76)65(3)45-25-11-19-39(33-45)51(69)59-47(27-29-67)55(63)73/h5-10,15-18,39-50,67-68H,11-14,19-36H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m1/s1
InChIKeyZCXZRDWEHBUPPJ-PUTMPVNVSA-N
MW1053.36 g/mol
LogP3.26
Rot. Bonds8

About (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

(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 (PubChem CID 139251230) has the molecular formula C58H84N8O10 and a molecular weight of 1053.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139251230
Molecular FormulaC58H84N8O10
Molecular Weight1053.36 g/mol
Exact Mass1052.63
IUPAC Name(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
SMILESCN1C(=O)[C@@H](CCO)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](CCO)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C58H84N8O10/c1-63-43-23-13-21-41(35-43)53(71)61-49(31-37-15-7-5-8-16-37)57(75)66(4)46-26-12-20-40(34-46)52(70)60-48(28-30-68)56(74)64(2)44-24-14-22-42(36-44)54(72)62-50(32-38-17-9-6-10-18-38)58(76)65(3)45-25-11-19-39(33-45)51(69)59-47(27-29-67)55(63)73/h5-10,15-18,39-50,67-68H,11-14,19-36H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m1/s1
InChIKeyZCXZRDWEHBUPPJ-PUTMPVNVSA-N
XLogP3.26
TPSA238.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.36
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 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)-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
[(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-benzyl-1-cyclopentyl-6-methylpiperazine-2,5-dione
CID 64958470
(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-cyclobutylpiperazine-2,5-dione
CID 64969345
5-benzyl-3-cyclobutyl-2-propylimidazolidin-4-one
CID 83255145
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
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 58726048

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](CCO)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](CCO)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)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)-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?
The InChIKey is ZCXZRDWEHBUPPJ-PUTMPVNVSA-N. The full InChI is InChI=1S/C58H84N8O10/c1-63-43-23-13-21-41(35-43)53(71)61-49(31-37-15-7-5-8-16-37)57(75)66(4)46-26-12-20-40(34-46)52(70)60-48(28-30-68)56(74)64(2)44-24-14-22-42(36-44)54(72)62-50(32-38-17-9-6-10-18-38)58(76)65(3)45-25-11-19-39(33-45)51(69)59-47(27-29-67)55(63)73/h5-10,15-18,39-50,67-68H,11-14,19-36H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1053.36 g/mol, XLogP of 3.26, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139251230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).