About ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68602994) has the molecular formula C39H54N6O9
and a molecular weight of 750.89 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
Analyze ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68602994) is ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)N(C)C3CC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is BXPKGSMVEXOBEQ-VUAYVDPTSA-N. The full InChI is InChI=1S/C39H54N6O9/c1-8-52-38(51)44-20-18-43(19-21-44)36(49)28(15-16-33(46)54-39(4,5)6)41-34(47)30-23-32(27-14-11-24(2)22-29(27)40-30)53-25(3)35(48)45-17-9-10-31(45)37(50)42(7)26-12-13-26/h11,14,22-23,25-26,28,31H,8-10,12-13,15-21H2,1-7H3,(H,41,47)/t25-,28+,31+/m1/s1.
What are the key properties of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 750.89 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).