tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate

C34H51N5O6 — CID 168909676

IUPACtert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate
SMILESC[C@H](Oc1cc(OC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H51N5O6/c1-21(24-13-11-17-38(24)7)43-26-18-27(44-22-19-33(5,6)39(20-22)31(42)45-32(2,3)4)37-30(36-26)28(35)23-12-10-16-34(29(23)41)15-9-8-14-25(34)40/h18,21-22,24H,8-17,19-20,35H2,1-7H3/b28-23-/t21-,22?,24-,34+/m0/s1
InChIKeyKPGRLMLCLFYKIJ-CHLKPGIVSA-N
MW625.81 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 168909676) has the molecular formula C34H51N5O6 and a molecular weight of 625.81 g/mol. Its IUPAC name is tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID168909676
Molecular FormulaC34H51N5O6
Molecular Weight625.81 g/mol
Exact Mass625.38
IUPAC Nametert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate
SMILESC[C@H](Oc1cc(OC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H51N5O6/c1-21(24-13-11-17-38(24)7)43-26-18-27(44-22-19-33(5,6)39(20-22)31(42)45-32(2,3)4)37-30(36-26)28(35)23-12-10-16-34(29(23)41)15-9-8-14-25(34)40/h18,21-22,24H,8-17,19-20,35H2,1-7H3/b28-23-/t21-,22?,24-,34+/m0/s1
InChIKeyKPGRLMLCLFYKIJ-CHLKPGIVSA-N
XLogP5.06
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate (CID 168909676) is tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate is C[C@H](Oc1cc(OC2CN(C(=O)OC(C)(C)C)C(C)(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is KPGRLMLCLFYKIJ-CHLKPGIVSA-N. The full InChI is InChI=1S/C34H51N5O6/c1-21(24-13-11-17-38(24)7)43-26-18-27(44-22-19-33(5,6)39(20-22)31(42)45-32(2,3)4)37-30(36-26)28(35)23-12-10-16-34(29(23)41)15-9-8-14-25(34)40/h18,21-22,24H,8-17,19-20,35H2,1-7H3/b28-23-/t21-,22?,24-,34+/m0/s1.
What are the key properties of tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 625.81 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]oxy-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 168909676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).