(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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone

C47H60Cl2N8O8 — CID 146596627

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-methoxy-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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (PubChem CID 146596627) has the molecular formula C47H60Cl2N8O8 and a molecular weight of 935.95 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-methoxy-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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone
• PubChem CID: 146596627
• Molecular Formula: C47H60Cl2N8O8
• Molecular Weight: 935.95 g/mol
• Exact Mass: 934.39
• 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-methoxy-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](OC)C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C47H60Cl2N8O8/c1-29-24-51-43(58)22-36(20-31-10-15-34(48)16-11-31)55(6)46(61)38(28-63-8)52-45(60)30(2)57(44(59)23-41(64-9)47(62)54(29)5)26-33-12-17-35(49)21-40(33)65-37-18-13-32(14-19-37)39-25-50-42(56(39)7)27-53(3)4/h10-19,21,25,29-30,36,38,41H,20,22-24,26-28H2,1-9H3,(H,51,58)(H,52,60)/t29-,30-,36-,38-,41+/m0/s1
• InChIKey: MCRUNURXCJWATF-CAIJZTDLSA-N
• XLogP: 4.94
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.95
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methoxy-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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone (CID 146596627) 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-methoxy-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-methoxy-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-methoxy-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](OC)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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone?

The InChIKey is MCRUNURXCJWATF-CAIJZTDLSA-N. The full InChI is InChI=1S/C47H60Cl2N8O8/c1-29-24-51-43(58)22-36(20-31-10-15-34(48)16-11-31)55(6)46(61)38(28-63-8)52-45(60)30(2)57(44(59)23-41(64-9)47(62)54(29)5)26-33-12-17-35(49)21-40(33)65-37-18-13-32(14-19-37)39-25-50-42(56(39)7)27-53(3)4/h10-19,21,25,29-30,36,38,41H,20,22-24,26-28H2,1-9H3,(H,51,58)(H,52,60)/t29-,30-,36-,38-,41+/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-methoxy-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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone has a molecular weight of 935.95 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxy-5-(methoxymethyl)-2,7,13,14-tetramethyl-1,4,7,11,14-pentazacyclooctadecane-3,6,10,15,18-pentone is sourced from PubChem (CID 146596627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).