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

C57H67Cl2N7O6 — CID 146584301

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

(2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (PubChem CID 146584301) has the molecular formula C57H67Cl2N7O6 and a molecular weight of 1017.11 g/mol. Its IUPAC name is (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

Molecular Properties

• Compound Name: (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
• PubChem CID: 146584301
• Molecular Formula: C57H67Cl2N7O6
• Molecular Weight: 1017.11 g/mol
• Exact Mass: 1015.45
• IUPAC Name: (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-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]([C@H]2CCc3ccccc32)C(=O)N(CC2(C)CC2)C[C@@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C57H67Cl2N7O6/c1-37-54(68)61-49(35-71-5)56(70)62(3)44(28-38-12-18-42(58)19-13-38)33-65(36-57(2)24-25-57)55(69)48(47-23-17-39-10-6-7-11-46(39)47)30-53(67)66(37)32-41-14-20-43(59)29-51(41)72-45-21-15-40(16-22-45)50-31-60-52(63(50)4)34-64-26-8-9-27-64/h6-7,10-16,18-22,29,31,37,44,47-49H,8-9,17,23-28,30,32-36H2,1-5H3,(H,61,68)/t37-,44+,47-,48-,49-/m0/s1
• InChIKey: DBISSFIXZNDCAP-TZGIHSNCSA-N
• XLogP: 9.08
• TPSA: 129.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.11
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone (CID 146584301) is (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone.

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

The canonical SMILES for (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-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]([C@H]2CCc3ccccc32)C(=O)N(CC2(C)CC2)C[C@@H](Cc2ccc(Cl)cc2)N(C)C1=O.

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

The InChIKey is DBISSFIXZNDCAP-TZGIHSNCSA-N. The full InChI is InChI=1S/C57H67Cl2N7O6/c1-37-54(68)61-49(35-71-5)56(70)62(3)44(28-38-12-18-42(58)19-13-38)33-65(36-57(2)24-25-57)55(69)48(47-23-17-39-10-6-7-11-46(39)47)30-53(67)66(37)32-41-14-20-43(59)29-51(41)72-45-21-15-40(16-22-45)50-31-60-52(63(50)4)34-64-26-8-9-27-64/h6-7,10-16,18-22,29,31,37,44,47-49H,8-9,17,23-28,30,32-36H2,1-5H3,(H,61,68)/t37-,44+,47-,48-,49-/m0/s1.

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

(2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone has a molecular weight of 1017.11 g/mol, XLogP of 9.08, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(methoxymethyl)-2,7-dimethyl-10-[(1-methylcyclopropyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone is sourced from PubChem (CID 146584301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).