tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate

C35H50N6O7 — CID 168910470

IUPACtert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
SMILESC#C[C@H](Oc1cc(N2CCN(C)CC2)nc(/C(=N/O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H50N6O7/c1-6-26(25-12-10-16-41(25)32(43)48-33(2,3)4)47-28-23-27(40-19-17-39(5)18-20-40)36-31(37-28)29(38-44)24-11-9-14-34(30(24)42)13-7-8-15-35(34)45-21-22-46-35/h1,23-26,44H,7-22H2,2-5H3/b38-29+/t24?,25-,26-,34-/m0/s1
InChIKeyIROIJEMFVBEAON-JAZGOZTPSA-N
MW666.82 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate (PubChem CID 168910470) has the molecular formula C35H50N6O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
PubChem CID168910470
Molecular FormulaC35H50N6O7
Molecular Weight666.82 g/mol
Exact Mass666.37
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
SMILESC#C[C@H](Oc1cc(N2CCN(C)CC2)nc(/C(=N/O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H50N6O7/c1-6-26(25-12-10-16-41(25)32(43)48-33(2,3)4)47-28-23-27(40-19-17-39(5)18-20-40)36-31(37-28)29(38-44)24-11-9-14-34(30(24)42)13-7-8-15-35(34)45-21-22-46-35/h1,23-26,44H,7-22H2,2-5H3/b38-29+/t24?,25-,26-,34-/m0/s1
InChIKeyIROIJEMFVBEAON-JAZGOZTPSA-N
XLogP3.86
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910953
(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850676
(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168910712
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850551
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
CID 168850503
tert-butyl (2S)-2-[[2-cyano-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 168910652
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
CID 178044732
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 176593845

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate (CID 168910470) is tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate is C#C[C@H](Oc1cc(N2CCN(C)CC2)nc(/C(=N/O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is IROIJEMFVBEAON-JAZGOZTPSA-N. The full InChI is InChI=1S/C35H50N6O7/c1-6-26(25-12-10-16-41(25)32(43)48-33(2,3)4)47-28-23-27(40-19-17-39(5)18-20-40)36-31(37-28)29(38-44)24-11-9-14-34(30(24)42)13-7-8-15-35(34)45-21-22-46-35/h1,23-26,44H,7-22H2,2-5H3/b38-29+/t24?,25-,26-,34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 666.82 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168910470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).