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

C54H64Cl2F2N8O7 — CID 146596495

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

(2S,5S,8S,13S,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596495) has the molecular formula C54H64Cl2F2N8O7 and a molecular weight of 1046.06 g/mol. Its IUPAC name is (2S,5S,8S,13S,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-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,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• PubChem CID: 146596495
• Molecular Formula: C54H64Cl2F2N8O7
• Molecular Weight: 1046.06 g/mol
• Exact Mass: 1044.42
• IUPAC Name: (2S,5S,8S,13S,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• SMILES: COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc(C(F)F)c2)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C54H64Cl2F2N8O7/c1-33-28-60-49(67)27-43(24-35-12-17-41(55)18-13-35)64(6)54(71)45(32-72-8)61-52(69)34(2)66(50(68)25-40(53(70)63(33)5)23-36-10-9-11-38(22-36)51(57)58)30-39-14-19-42(56)26-47(39)73-44-20-15-37(16-21-44)46-29-59-48(65(46)7)31-62(3)4/h9-22,26,29,33-34,40,43,45,51H,23-25,27-28,30-32H2,1-8H3,(H,60,67)(H,61,69)/t33-,34-,40+,43-,45-/m0/s1
• InChIKey: MTKWUBKBGVSUPV-CBHJGQCWSA-N
• XLogP: 7.72
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.06
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,13S,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-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,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596495) is (2S,5S,8S,13S,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-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,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-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,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2cccc(C(F)F)c2)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-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The InChIKey is MTKWUBKBGVSUPV-CBHJGQCWSA-N. The full InChI is InChI=1S/C54H64Cl2F2N8O7/c1-33-28-60-49(67)27-43(24-35-12-17-41(55)18-13-35)64(6)54(71)45(32-72-8)61-52(69)34(2)66(50(68)25-40(53(70)63(33)5)23-36-10-9-11-38(22-36)51(57)58)30-39-14-19-42(56)26-47(39)73-44-20-15-37(16-21-44)46-29-59-48(65(46)7)31-62(3)4/h9-22,26,29,33-34,40,43,45,51H,23-25,27-28,30-32H2,1-8H3,(H,60,67)(H,61,69)/t33-,34-,40+,43-,45-/m0/s1.

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

(2S,5S,8S,13S,16R)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 1046.06 g/mol, XLogP of 7.72, 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)-1-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-16-[[3-(difluoromethyl)phenyl]methyl]-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).