1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C61H75N7O7 — CID 58018150

IUPAC1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@@H](c1ccccc1)N1CC(=O)N(C2CC(C)(C)N(O)C(C)(C)C2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC1=O
InChIInChI=1S/C61H75N7O7/c1-43(48-25-15-10-16-26-48)62-37-55(70)64(45(3)50-29-19-12-20-30-50)39-57(72)66(47(5)52-33-23-14-24-34-52)41-59(74)67(53-35-60(6,7)68(75)61(8,9)36-53)42-58(73)65(46(4)51-31-21-13-22-32-51)40-56(71)63(38-54(62)69)44(2)49-27-17-11-18-28-49/h10-34,43-47,53,75H,35-42H2,1-9H3/t43-,44-,45-,46-,47-/m0/s1
InChIKeyUFTYAGVVBAYZFW-RGZYMCLJSA-N
MW1018.31 g/mol
LogP9.19
Rot. Bonds11

About 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 58018150) has the molecular formula C61H75N7O7 and a molecular weight of 1018.31 g/mol. Its IUPAC name is 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID58018150
Molecular FormulaC61H75N7O7
Molecular Weight1018.31 g/mol
Exact Mass1017.57
IUPAC Name1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@@H](c1ccccc1)N1CC(=O)N(C2CC(C)(C)N(O)C(C)(C)C2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC1=O
InChIInChI=1S/C61H75N7O7/c1-43(48-25-15-10-16-26-48)62-37-55(70)64(45(3)50-29-19-12-20-30-50)39-57(72)66(47(5)52-33-23-14-24-34-52)41-59(74)67(53-35-60(6,7)68(75)61(8,9)36-53)42-58(73)65(46(4)51-31-21-13-22-32-51)40-56(71)63(38-54(62)69)44(2)49-27-17-11-18-28-49/h10-34,43-47,53,75H,35-42H2,1-9H3/t43-,44-,45-,46-,47-/m0/s1
InChIKeyUFTYAGVVBAYZFW-RGZYMCLJSA-N
XLogP9.19
TPSA145.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.31
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 58018150) is 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is C[C@@H](c1ccccc1)N1CC(=O)N(C2CC(C)(C)N(O)C(C)(C)C2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC(=O)N([C@@H](C)c2ccccc2)CC1=O.
What is the InChIKey of 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is UFTYAGVVBAYZFW-RGZYMCLJSA-N. The full InChI is InChI=1S/C61H75N7O7/c1-43(48-25-15-10-16-26-48)62-37-55(70)64(45(3)50-29-19-12-20-30-50)39-57(72)66(47(5)52-33-23-14-24-34-52)41-59(74)67(53-35-60(6,7)68(75)61(8,9)36-53)42-58(73)65(46(4)51-31-21-13-22-32-51)40-56(71)63(38-54(62)69)44(2)49-27-17-11-18-28-49/h10-34,43-47,53,75H,35-42H2,1-9H3/t43-,44-,45-,46-,47-/m0/s1.
What are the key properties of 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1018.31 g/mol, XLogP of 9.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-4,7,10,13,16-pentakis[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 58018150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).