About tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 67149018) has the molecular formula C42H50Cl3N5O5
and a molecular weight of 811.25 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.
Analyze tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (CID 67149018) is tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)N(Cc4cc(CC(=O)NC5CC5)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is QQHAYEWGLIDYHR-DSPMFFIESA-N. The full InChI is InChI=1S/C42H50Cl3N5O5/c1-25-17-35(44)39(36(45)18-25)54-31-13-15-48(23-31)37-12-6-27(21-46-37)32-14-16-49(41(53)55-42(2,3)4)24-33(32)40(52)50(30-9-10-30)22-28-19-26(5-11-34(28)43)20-38(51)47-29-7-8-29/h5-6,11-12,17-19,21,29-33H,7-10,13-16,20,22-24H2,1-4H3,(H,47,51)/t31-,32+,33-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 811.25 g/mol, XLogP of 8.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 67149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).