3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid

C58H68Cl2N6O8 — CID 158361631

About 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid

3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid (PubChem CID 158361631) has the molecular formula C58H68Cl2N6O8 and a molecular weight of 1048.12 g/mol. Its IUPAC name is 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid
• PubChem CID: 158361631
• Molecular Formula: C58H68Cl2N6O8
• Molecular Weight: 1048.12 g/mol
• Exact Mass: 1046.45
• IUPAC Name: 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid
• SMILES: COC[C@@H]1CC(=O)[C@H](CCC(=O)O)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C(=O)C[C@@H]([C@H]2CC(C)(C)c3ccccc32)C(=O)N(C)C[C@@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C58H68Cl2N6O8/c1-58(2)31-47(45-11-7-8-12-48(45)58)46-30-54(68)66(33-39-15-20-42(60)29-52(39)74-44-21-16-38(17-22-44)50-32-61-53(64(50)5)35-65-25-9-10-26-65)49(23-24-55(69)70)51(67)28-40(36-73-6)56(71)63(4)43(34-62(3)57(46)72)27-37-13-18-41(59)19-14-37/h7-8,11-22,29,32,40,43,46-47,49H,9-10,23-28,30-31,33-36H2,1-6H3,(H,69,70)/t40-,43+,46-,47-,49-/m0/s1
• InChIKey: GTNPBLAQSNAPQF-VGMYRQBCSA-N
• XLogP: 9.58
• TPSA: 154.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.12
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid?

The IUPAC name of 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid (CID 158361631) is 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid.

What is the SMILES notation for 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid?

The canonical SMILES for 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid is COC[C@@H]1CC(=O)[C@H](CCC(=O)O)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C(=O)C[C@@H]([C@H]2CC(C)(C)c3ccccc32)C(=O)N(C)C[C@@H](Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid?

The InChIKey is GTNPBLAQSNAPQF-VGMYRQBCSA-N. The full InChI is InChI=1S/C58H68Cl2N6O8/c1-58(2)31-47(45-11-7-8-12-48(45)58)46-30-54(68)66(33-39-15-20-42(60)29-52(39)74-44-21-16-38(17-22-44)50-32-61-53(64(50)5)35-65-25-9-10-26-65)49(23-24-55(69)70)51(67)28-40(36-73-6)56(71)63(4)43(34-62(3)57(46)72)27-37-13-18-41(59)19-14-37/h7-8,11-22,29,32,40,43,46-47,49H,9-10,23-28,30-31,33-36H2,1-6H3,(H,69,70)/t40-,43+,46-,47-,49-/m0/s1.

What are the key properties of 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid?

3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid has a molecular weight of 1048.12 g/mol, XLogP of 9.58, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,6S,10S,13S)-9-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-2-[(4-chlorophenyl)methyl]-6-[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]-13-(methoxymethyl)-1,4-dimethyl-5,8,11,14-tetraoxo-1,4,9-triazacyclotetradec-10-yl]propanoic acid is sourced from PubChem (CID 158361631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).