tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate

C32H47N5O6 — CID 168909626

IUPACtert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1cc(O[C@@H]2CN(C(=O)OC(C)(C)C)C2(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C32H47N5O6/c1-30(2,3)43-29(40)37-18-23(31(37,4)5)42-25-17-24(41-19-20-11-10-16-36(20)6)34-28(35-25)26(33)21-12-9-15-32(27(21)39)14-8-7-13-22(32)38/h17,20,23H,7-16,18-19,33H2,1-6H3/b26-21-/t20-,23+,32+/m0/s1
InChIKeyHFQOQZBUDMJKNR-XEXQWBDFSA-N
MW597.76 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate

tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate (PubChem CID 168909626) has the molecular formula C32H47N5O6 and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate
PubChem CID168909626
Molecular FormulaC32H47N5O6
Molecular Weight597.76 g/mol
Exact Mass597.35
IUPAC Nametert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1cc(O[C@@H]2CN(C(=O)OC(C)(C)C)C2(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C32H47N5O6/c1-30(2,3)43-29(40)37-18-23(31(37,4)5)42-25-17-24(41-19-20-11-10-16-36(20)6)34-28(35-25)26(33)21-12-9-15-32(27(21)39)14-8-7-13-22(32)38/h17,20,23H,7-16,18-19,33H2,1-6H3/b26-21-/t20-,23+,32+/m0/s1
InChIKeyHFQOQZBUDMJKNR-XEXQWBDFSA-N
XLogP4.28
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.28
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 (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate (CID 168909626) is tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate is CN1CCC[C@H]1COc1cc(O[C@@H]2CN(C(=O)OC(C)(C)C)C2(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate?
The InChIKey is HFQOQZBUDMJKNR-XEXQWBDFSA-N. The full InChI is InChI=1S/C32H47N5O6/c1-30(2,3)43-29(40)37-18-23(31(37,4)5)42-25-17-24(41-19-20-11-10-16-36(20)6)34-28(35-25)26(33)21-12-9-15-32(27(21)39)14-8-7-13-22(32)38/h17,20,23H,7-16,18-19,33H2,1-6H3/b26-21-/t20-,23+,32+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate?
tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate has a molecular weight of 597.76 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]oxy-2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 168909626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).