benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate

C46H46F3N7O6 — CID 167568901

IUPACbenzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)N(C(=O)OCc1ccccc1)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C46H46F3N7O6/c1-27-13-14-39(46(47,48)49)52-35(27)20-38(59)37-21-45-16-15-33(58)12-8-5-9-17-54(44(61)62-26-30-10-6-4-7-11-30)36-19-31(32-23-50-29(3)51-24-32)18-34-42(28(2)57)53-55(43(34)36)25-41(60)56(37)40(45)22-45/h4,6-7,10-11,13-14,18-19,23-24,37,40H,5,8-9,12,15-17,20-22,25-26H2,1-3H3/t37-,40+,45-/m0/s1
InChIKeyZEXHTLJCDDVJGV-ISXGOPJASA-N
MW849.91 g/mol
LogP7.96
Rot. Bonds7

About benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate

benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate (PubChem CID 167568901) has the molecular formula C46H46F3N7O6 and a molecular weight of 849.91 g/mol. Its IUPAC name is benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate
PubChem CID167568901
Molecular FormulaC46H46F3N7O6
Molecular Weight849.91 g/mol
Exact Mass849.35
IUPAC Namebenzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)N(C(=O)OCc1ccccc1)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C46H46F3N7O6/c1-27-13-14-39(46(47,48)49)52-35(27)20-38(59)37-21-45-16-15-33(58)12-8-5-9-17-54(44(61)62-26-30-10-6-4-7-11-30)36-19-31(32-23-50-29(3)51-24-32)18-34-42(28(2)57)53-55(43(34)36)25-41(60)56(37)40(45)22-45/h4,6-7,10-11,13-14,18-19,23-24,37,40H,5,8-9,12,15-17,20-22,25-26H2,1-3H3/t37-,40+,45-/m0/s1
InChIKeyZEXHTLJCDDVJGV-ISXGOPJASA-N
XLogP7.96
TPSA157.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.91
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate?
The IUPAC name of benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate (CID 167568901) is benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate.
What is the SMILES notation for benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate?
The canonical SMILES for benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)N(C(=O)OCc1ccccc1)CCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate?
The InChIKey is ZEXHTLJCDDVJGV-ISXGOPJASA-N. The full InChI is InChI=1S/C46H46F3N7O6/c1-27-13-14-39(46(47,48)49)52-35(27)20-38(59)37-21-45-16-15-33(58)12-8-5-9-17-54(44(61)62-26-30-10-6-4-7-11-30)36-19-31(32-23-50-29(3)51-24-32)18-34-42(28(2)57)53-55(43(34)36)25-41(60)56(37)40(45)22-45/h4,6-7,10-11,13-14,18-19,23-24,37,40H,5,8-9,12,15-17,20-22,25-26H2,1-3H3/t37-,40+,45-/m0/s1.
What are the key properties of benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate?
benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate has a molecular weight of 849.91 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-4,20-dioxo-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-10-carboxylate is sourced from PubChem (CID 167568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).