About tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate
tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate (PubChem CID 176579786) has the molecular formula C58H72FN13O9
and a molecular weight of 1114.29 g/mol. Its IUPAC name is tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate.
Analyze tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate (CID 176579786) is tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N(CC(=O)Nc1cc(C2CN(C(=O)OC(C)(C)C)C2)cnc1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)Cc1ccncn1.
What is the InChIKey of tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate?
The InChIKey is LNWFCPFCDIZVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72FN13O9/c1-57(2,3)80-55(78)71-32-41(33-71)40-29-48(63-49(73)35-72(56(79)81-58(4,5)6)34-42-13-16-60-37-62-42)51(61-30-40)54(77)69-17-14-38(15-18-69)31-66-19-21-67(22-20-66)36-50(74)68-23-25-70(26-24-68)53(76)45-27-39(11-12-46(45)59)28-47-43-9-7-8-10-44(43)52(75)65-64-47/h7-13,16,27,29-30,37-38,41H,14-15,17-26,28,31-36H2,1-6H3,(H,63,73)(H,65,75).
What are the key properties of tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate?
tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate has a molecular weight of 1114.29 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]-3-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 176579786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).