5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C59H67Cl2F3N8O10 — CID 146596517

IUPAC5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3ccc(C(=O)NC4CCNCC4)nc3)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C57H66Cl2N8O8.C2HF3O2/c1-36-32-62-52(68)31-47(28-39-11-17-44(58)18-12-39)66(4)57(73)50(35-74-5)64-54(70)37(2)67(53(69)29-43(56(72)65(36)3)27-38-9-7-6-8-10-38)34-42-13-19-45(59)30-51(42)75-48-20-14-40(15-21-48)41-16-22-49(61-33-41)55(71)63-46-23-25-60-26-24-46;3-2(4,5)1(6)7/h6-22,30,33,36-37,43,46-47,50,60H,23-29,31-32,34-35H2,1-5H3,(H,62,68)(H,63,71)(H,64,70);(H,6,7)/t36-,37-,43+,47-,50-;/m0./s1
InChIKeyOSVXZWQTHMTBIQ-PNADQKAHSA-N
MW1176.13 g/mol
LogP7.50
Rot. Bonds13

About 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146596517) has the molecular formula C59H67Cl2F3N8O10 and a molecular weight of 1176.13 g/mol. Its IUPAC name is 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146596517
Molecular FormulaC59H67Cl2F3N8O10
Molecular Weight1176.13 g/mol
Exact Mass1174.43
IUPAC Name5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3ccc(C(=O)NC4CCNCC4)nc3)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C57H66Cl2N8O8.C2HF3O2/c1-36-32-62-52(68)31-47(28-39-11-17-44(58)18-12-39)66(4)57(73)50(35-74-5)64-54(70)37(2)67(53(69)29-43(56(72)65(36)3)27-38-9-7-6-8-10-38)34-42-13-19-45(59)30-51(42)75-48-20-14-40(15-21-48)41-16-22-49(61-33-41)55(71)63-46-23-25-60-26-24-46;3-2(4,5)1(6)7/h6-22,30,33,36-37,43,46-47,50,60H,23-29,31-32,34-35H2,1-5H3,(H,62,68)(H,63,71)(H,64,70);(H,6,7)/t36-,37-,43+,47-,50-;/m0./s1
InChIKeyOSVXZWQTHMTBIQ-PNADQKAHSA-N
XLogP7.50
TPSA228.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.13
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 146596517) is 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3ccc(C(=O)NC4CCNCC4)nc3)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSVXZWQTHMTBIQ-PNADQKAHSA-N. The full InChI is InChI=1S/C57H66Cl2N8O8.C2HF3O2/c1-36-32-62-52(68)31-47(28-39-11-17-44(58)18-12-39)66(4)57(73)50(35-74-5)64-54(70)37(2)67(53(69)29-43(56(72)65(36)3)27-38-9-7-6-8-10-38)34-42-13-19-45(59)30-51(42)75-48-20-14-40(15-21-48)41-16-22-49(61-33-41)55(71)63-46-23-25-60-26-24-46;3-2(4,5)1(6)7/h6-22,30,33,36-37,43,46-47,50,60H,23-29,31-32,34-35H2,1-5H3,(H,62,68)(H,63,71)(H,64,70);(H,6,7)/t36-,37-,43+,47-,50-;/m0./s1.
What are the key properties of 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1176.13 g/mol, XLogP of 7.50, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[(2S,5S,8S,13S,16R)-16-benzyl-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-3,6,10,15,18-pentaoxo-1,4,7,11,14-pentazacyclooctadec-1-yl]methyl]-5-chlorophenoxy]phenyl]-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146596517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).