(2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

C50H57Cl2N7O6 — CID 146583830

About (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

(2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 146583830) has the molecular formula C50H57Cl2N7O6 and a molecular weight of 922.96 g/mol. Its IUPAC name is (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

• Compound Name: (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• PubChem CID: 146583830
• Molecular Formula: C50H57Cl2N7O6
• Molecular Weight: 922.96 g/mol
• Exact Mass: 921.37
• IUPAC Name: (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• SMILES: COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)NC[C@@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C50H57Cl2N7O6/c1-33-48(61)55-43(32-64-4)50(63)56(2)41(25-35-12-17-39(51)18-13-35)28-54-49(62)38(24-34-10-6-5-7-11-34)26-47(60)59(33)30-37-14-19-40(52)27-45(37)65-42-20-15-36(16-21-42)44-29-53-46(57(44)3)31-58-22-8-9-23-58/h5-7,10-21,27,29,33,38,41,43H,8-9,22-26,28,30-32H2,1-4H3,(H,54,62)(H,55,61)/t33-,38+,41+,43-/m0/s1
• InChIKey: RHHZMVGSWYQJFQ-FZTATPNVSA-N
• XLogP: 7.08
• TPSA: 138.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.96
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

The IUPAC name of (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 146583830) is (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

What is the SMILES notation for (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

The canonical SMILES for (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)NC[C@@H](Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

The InChIKey is RHHZMVGSWYQJFQ-FZTATPNVSA-N. The full InChI is InChI=1S/C50H57Cl2N7O6/c1-33-48(61)55-43(32-64-4)50(63)56(2)41(25-35-12-17-39(51)18-13-35)28-54-49(62)38(24-34-10-6-5-7-11-34)26-47(60)59(33)30-37-14-19-40(52)27-45(37)65-42-20-15-36(16-21-42)44-29-53-46(57(44)3)31-58-22-8-9-23-58/h5-7,10-21,27,29,33,38,41,43H,8-9,22-26,28,30-32H2,1-4H3,(H,54,62)(H,55,61)/t33-,38+,41+,43-/m0/s1.

What are the key properties of (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone?

(2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 922.96 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,12R)-12-benzyl-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-5-(methoxymethyl)-2,7-dimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 146583830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).