(2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

C60H77Cl2N9O8 — CID 146597047

About (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

(2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146597047) has the molecular formula C60H77Cl2N9O8 and a molecular weight of 1123.24 g/mol. Its IUPAC name is (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

Molecular Properties

• Compound Name: (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• PubChem CID: 146597047
• Molecular Formula: C60H77Cl2N9O8
• Molecular Weight: 1123.24 g/mol
• Exact Mass: 1121.53
• IUPAC Name: (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• SMILES: COC[C@@H]1NC(=O)[C@H](CCCN2CCOCC2)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)[C@H](C)NC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C60H77Cl2N9O8/c1-40-41(2)67(5)59(75)46(31-42-13-10-9-11-14-42)33-57(73)71(37-45-18-23-48(62)34-54(45)79-50-24-19-44(20-25-50)53-36-63-55(69(53)7)38-66(3)4)52(15-12-26-70-27-29-78-30-28-70)58(74)65-51(39-77-8)60(76)68(6)49(35-56(72)64-40)32-43-16-21-47(61)22-17-43/h9-11,13-14,16-25,34,36,40-41,46,49,51-52H,12,15,26-33,35,37-39H2,1-8H3,(H,64,72)(H,65,74)/t40-,41-,46+,49-,51-,52-/m0/s1
• InChIKey: UXJRVJFSPWLKRA-RYTWWHDXSA-N
• XLogP: 7.26
• TPSA: 171.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.24
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The IUPAC name of (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146597047) is (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone.

What is the SMILES notation for (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The canonical SMILES for (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is COC[C@@H]1NC(=O)[C@H](CCCN2CCOCC2)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)[C@H](C)NC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The InChIKey is UXJRVJFSPWLKRA-RYTWWHDXSA-N. The full InChI is InChI=1S/C60H77Cl2N9O8/c1-40-41(2)67(5)59(75)46(31-42-13-10-9-11-14-42)33-57(73)71(37-45-18-23-48(62)34-54(45)79-50-24-19-44(20-25-50)53-36-63-55(69(53)7)38-66(3)4)52(15-12-26-70-27-29-78-30-28-70)58(74)65-51(39-77-8)60(76)68(6)49(35-56(72)64-40)32-43-16-21-47(61)22-17-43/h9-11,13-14,16-25,34,36,40-41,46,49,51-52H,12,15,26-33,35,37-39H2,1-8H3,(H,64,72)(H,65,74)/t40-,41-,46+,49-,51-,52-/m0/s1.

What are the key properties of (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

(2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 1123.24 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,12S,13S,16R)-16-benzyl-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-7,12,13,14-tetramethyl-2-(3-morpholin-4-ylpropyl)-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146597047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).