benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate

C46H44F3N7O6 — CID 167582704

IUPACbenzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)N(C(=O)OCc1ccccc1)C/C=C/CCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C46H44F3N7O6/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/h4-7,9-11,13-14,18-19,23-24,37,40H,8,12,15-17,20-22,25-26H2,1-3H3/b9-5+/t37-,40+,45-/m0/s1
InChIKeyZYRHSGGPJNUNLR-FLNHYCESSA-N
MW847.90 g/mol
LogP7.74
Rot. Bonds7

About benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate

benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate (PubChem CID 167582704) has the molecular formula C46H44F3N7O6 and a molecular weight of 847.90 g/mol. Its IUPAC name is benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate
PubChem CID167582704
Molecular FormulaC46H44F3N7O6
Molecular Weight847.90 g/mol
Exact Mass847.33
IUPAC Namebenzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)N(C(=O)OCc1ccccc1)C/C=C/CCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C46H44F3N7O6/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/h4-7,9-11,13-14,18-19,23-24,37,40H,8,12,15-17,20-22,25-26H2,1-3H3/b9-5+/t37-,40+,45-/m0/s1
InChIKeyZYRHSGGPJNUNLR-FLNHYCESSA-N
XLogP7.74
TPSA157.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate?
The IUPAC name of benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate (CID 167582704) is benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate.
What is the SMILES notation for benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate?
The canonical SMILES for benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)N(C(=O)OCc1ccccc1)C/C=C/CCC(=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,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate?
The InChIKey is ZYRHSGGPJNUNLR-FLNHYCESSA-N. The full InChI is InChI=1S/C46H44F3N7O6/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/h4-7,9-11,13-14,18-19,23-24,37,40H,8,12,15-17,20-22,25-26H2,1-3H3/b9-5+/t37-,40+,45-/m0/s1.
What are the key properties of benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate?
benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate has a molecular weight of 847.90 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,7E,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-7,11,13,15(26),16-pentaene-10-carboxylate is sourced from PubChem (CID 167582704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).