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

C50H66Cl2N8O8 — CID 146596758

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

(2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596758) has the molecular formula C50H66Cl2N8O8 and a molecular weight of 978.03 g/mol. Its IUPAC name is (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

Molecular Properties

• Compound Name: (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• PubChem CID: 146596758
• Molecular Formula: C50H66Cl2N8O8
• Molecular Weight: 978.03 g/mol
• Exact Mass: 976.44
• IUPAC Name: (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• SMILES: CCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)[C@@H](C)C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)CC(=O)NC[C@H](C)N(C)C1=O
• InChI: InChI=1S/C50H66Cl2N8O8/c1-10-11-43(61)40-25-47(63)60(28-35-14-19-37(52)23-44(35)68-39-20-15-34(16-21-39)42-27-53-45(59(42)8)29-56(4)5)32(3)48(64)55-41(30-67-9)50(66)58(7)38(22-33-12-17-36(51)18-13-33)24-46(62)54-26-31(2)57(6)49(40)65/h12-21,23,27,31-32,38,40-41,43,61H,10-11,22,24-26,28-30H2,1-9H3,(H,54,62)(H,55,64)/t31-,32-,38-,40-,41-,43+/m0/s1
• InChIKey: GDPGAJBNEBXPIS-FOVTYWEGSA-N
• XLogP: 5.70
• TPSA: 178.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.03
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The IUPAC name of (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596758) is (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

What is the SMILES notation for (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The canonical SMILES for (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is CCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)[C@@H](C)C(=O)N[C@@H](COC)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)CC(=O)NC[C@H](C)N(C)C1=O.

What is the InChIKey of (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The InChIKey is GDPGAJBNEBXPIS-FOVTYWEGSA-N. The full InChI is InChI=1S/C50H66Cl2N8O8/c1-10-11-43(61)40-25-47(63)60(28-35-14-19-37(52)23-44(35)68-39-20-15-34(16-21-39)42-27-53-45(59(42)8)29-56(4)5)32(3)48(64)55-41(30-67-9)50(66)58(7)38(22-33-12-17-36(51)18-13-33)24-46(62)54-26-31(2)57(6)49(40)65/h12-21,23,27,31-32,38,40-41,43,61H,10-11,22,24-26,28-30H2,1-9H3,(H,54,62)(H,55,64)/t31-,32-,38-,40-,41-,43+/m0/s1.

What are the key properties of (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

(2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 978.03 g/mol, XLogP of 5.70, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,13S,16S)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[(1R)-1-hydroxybutyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).