tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C36H56N6O5 — CID 168910759

IUPACtert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC[C@H](Oc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C(C)CCCNC
InChIInChI=1S/C36H56N6O5/c1-7-27(23(2)12-11-17-38-6)46-30-18-29(41-19-24-21-42(22-25(24)20-41)34(45)47-35(3,4)5)39-33(40-30)31(37)26-13-10-16-36(32(26)44)15-9-8-14-28(36)43/h18,23-25,27,38H,7-17,19-22,37H2,1-6H3/b31-26-/t23?,24?,25?,27-,36+/m0/s1
InChIKeyBKLWYPOSYYMEAF-BNFZHJQFSA-N
MW652.88 g/mol
LogP5.13
Rot. Bonds10

About tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 168910759) has the molecular formula C36H56N6O5 and a molecular weight of 652.88 g/mol. Its IUPAC name is tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID168910759
Molecular FormulaC36H56N6O5
Molecular Weight652.88 g/mol
Exact Mass652.43
IUPAC Nametert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC[C@H](Oc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C(C)CCCNC
InChIInChI=1S/C36H56N6O5/c1-7-27(23(2)12-11-17-38-6)46-30-18-29(41-19-24-21-42(22-25(24)20-41)34(45)47-35(3,4)5)39-33(40-30)31(37)26-13-10-16-36(32(26)44)15-9-8-14-28(36)43/h18,23-25,27,38H,7-17,19-22,37H2,1-6H3/b31-26-/t23?,24?,25?,27-,36+/m0/s1
InChIKeyBKLWYPOSYYMEAF-BNFZHJQFSA-N
XLogP5.13
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;ethene;molecular hydrogen
CID 168910758
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolidin-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071089
(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910775
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070805
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,3-oxazol-2-ylamino)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174073456
(6S)-5-amino-4-[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-6-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 168910439
tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 168850814
(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910390
tert-butyl (3aS,6aR)-2-[6-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 67265482
tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 67265860
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 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 168910759) is tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC[C@H](Oc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)C(C)CCCNC.
What is the InChIKey of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BKLWYPOSYYMEAF-BNFZHJQFSA-N. The full InChI is InChI=1S/C36H56N6O5/c1-7-27(23(2)12-11-17-38-6)46-30-18-29(41-19-24-21-42(22-25(24)20-41)34(45)47-35(3,4)5)39-33(40-30)31(37)26-13-10-16-36(32(26)44)15-9-8-14-28(36)43/h18,23-25,27,38H,7-17,19-22,37H2,1-6H3/b31-26-/t23?,24?,25?,27-,36+/m0/s1.
What are the key properties of tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 652.88 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 168910759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).