(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

C54H65Cl2FN8O7 — CID 146596763

IUPAC(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
SMILESCC[C@H]1C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2F)CC(=O)NC[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIInChI=1S/C54H65Cl2FN8O7/c1-9-46-52(68)60-45(33-71-8)54(70)63(6)42(24-37-15-19-40(55)26-44(37)57)28-50(66)59-29-34(2)62(5)53(69)39(23-35-13-11-10-12-14-35)25-51(67)65(46)31-38-16-20-41(56)27-48(38)72-43-21-17-36(18-22-43)47-30-58-49(64(47)7)32-61(3)4/h10-22,26-27,30,34,39,42,45-46H,9,23-25,28-29,31-33H2,1-8H3,(H,59,66)(H,60,68)/t34-,39+,42-,45-,46-/m0/s1
InChIKeyKQGNBBZAZRHNLI-HJMHUCJVSA-N
MW1028.07 g/mol
LogP7.31
Rot. Bonds14

About (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596763) has the molecular formula C54H65Cl2FN8O7 and a molecular weight of 1028.07 g/mol. Its IUPAC name is (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

Molecular Properties

Compound Name(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
PubChem CID146596763
Molecular FormulaC54H65Cl2FN8O7
Molecular Weight1028.07 g/mol
Exact Mass1026.43
IUPAC Name(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
SMILESCC[C@H]1C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2F)CC(=O)NC[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1
InChIInChI=1S/C54H65Cl2FN8O7/c1-9-46-52(68)60-45(33-71-8)54(70)63(6)42(24-37-15-19-40(55)26-44(37)57)28-50(66)59-29-34(2)62(5)53(69)39(23-35-13-11-10-12-14-35)25-51(67)65(46)31-38-16-20-41(56)27-48(38)72-43-21-17-36(18-22-43)47-30-58-49(64(47)7)32-61(3)4/h10-22,26-27,30,34,39,42,45-46H,9,23-25,28-29,31-33H2,1-8H3,(H,59,66)(H,60,68)/t34-,39+,42-,45-,46-/m0/s1
InChIKeyKQGNBBZAZRHNLI-HJMHUCJVSA-N
XLogP7.31
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.07
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone with MolForge

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Related Compounds

CID 146583831
CID 146583831
(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583919
(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584066
(3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584244
(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-3-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584367
(3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584677
2-[2-(3-chlorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]imidazol-1-yl]-N-propan-2-ylacetamide
CID 90370590
2-[1-[4-(2-Aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
CID 22345284
2-[1-[4-(2-Aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one
CID 22345326
2-[4-[1-[(1S,2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2,5-dioxoimidazolidin-4-yl]phenoxy]-N,N-dimethylacetamide
CID 44126147
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 54755885
2-[4-[(4R)-1-[(1S,2S)-1-[5-(4-chloro-2-fluorophenyl)-1H-imidazol-2-yl]-2-phenylpropyl]-2,5-dioxoimidazolidin-4-yl]phenoxy]-N,N-dimethylacetamide
CID 57771954

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
The IUPAC name of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596763) is (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.
What is the SMILES notation for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
The canonical SMILES for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is CC[C@H]1C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2F)CC(=O)NC[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1.
What is the InChIKey of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
The InChIKey is KQGNBBZAZRHNLI-HJMHUCJVSA-N. The full InChI is InChI=1S/C54H65Cl2FN8O7/c1-9-46-52(68)60-45(33-71-8)54(70)63(6)42(24-37-15-19-40(55)26-44(37)57)28-50(66)59-29-34(2)62(5)53(69)39(23-35-13-11-10-12-14-35)25-51(67)65(46)31-38-16-20-41(56)27-48(38)72-43-21-17-36(18-22-43)47-30-58-49(64(47)7)32-61(3)4/h10-22,26-27,30,34,39,42,45-46H,9,23-25,28-29,31-33H2,1-8H3,(H,59,66)(H,60,68)/t34-,39+,42-,45-,46-/m0/s1.
What are the key properties of (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
(2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 1028.07 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-5-(methoxymethyl)-7,13,14-trimethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).