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

C47H60Cl2N8O7 — CID 146596555

IUPAC(2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2c(Cl)cccc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](C)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C47H60Cl2N8O7/c1-29-21-44(59)57(26-37-38(49)11-10-12-41(37)64-36-19-15-33(16-20-36)40-25-50-42(56(40)8)27-53(4)5)31(3)45(60)52-39(28-63-9)47(62)55(7)35(22-32-13-17-34(48)18-14-32)23-43(58)51-24-30(2)54(6)46(29)61/h10-20,25,29-31,35,39H,21-24,26-28H2,1-9H3,(H,51,58)(H,52,60)/t29-,30+,31+,35+,39+/m1/s1
InChIKeyVIUAMHKTDSHKQO-RNKGUMCQSA-N
MW919.95 g/mol
LogP5.56
Rot. Bonds11

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

(2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596555) has the molecular formula C47H60Cl2N8O7 and a molecular weight of 919.95 g/mol. Its IUPAC name is (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

Molecular Properties

Compound Name(2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
PubChem CID146596555
Molecular FormulaC47H60Cl2N8O7
Molecular Weight919.95 g/mol
Exact Mass918.40
IUPAC Name(2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2c(Cl)cccc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](C)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C47H60Cl2N8O7/c1-29-21-44(59)57(26-37-38(49)11-10-12-41(37)64-36-19-15-33(16-20-36)40-25-50-42(56(40)8)27-53(4)5)31(3)45(60)52-39(28-63-9)47(62)55(7)35(22-32-13-17-34(48)18-14-32)23-43(58)51-24-30(2)54(6)46(29)61/h10-20,25,29-31,35,39H,21-24,26-28H2,1-9H3,(H,51,58)(H,52,60)/t29-,30+,31+,35+,39+/m1/s1
InChIKeyVIUAMHKTDSHKQO-RNKGUMCQSA-N
XLogP5.56
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.95
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
The IUPAC name of (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596555) is (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.
What is the SMILES notation for (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
The canonical SMILES for (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2c(Cl)cccc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](C)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
The InChIKey is VIUAMHKTDSHKQO-RNKGUMCQSA-N. The full InChI is InChI=1S/C47H60Cl2N8O7/c1-29-21-44(59)57(26-37-38(49)11-10-12-41(37)64-36-19-15-33(16-20-36)40-25-50-42(56(40)8)27-53(4)5)31(3)45(60)52-39(28-63-9)47(62)55(7)35(22-32-13-17-34(48)18-14-32)23-43(58)51-24-30(2)54(6)46(29)61/h10-20,25,29-31,35,39H,21-24,26-28H2,1-9H3,(H,51,58)(H,52,60)/t29-,30+,31+,35+,39+/m1/s1.
What are the key properties of (2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?
(2S,5S,8S,13S,16R)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 919.95 g/mol, XLogP of 5.56, 11 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)-1-[[2-chloro-6-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7,13,14,16-pentamethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).