[C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium

C19H32N5O6+ — CID 144678590

IUPAC[C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium
SMILES[H]/N=C/N=C(\[OH2+])CN1C(=O)C2(CCCN2C(=O)C(NC(=O)OC(C)(C)C)[C@@H](C)O)C1C
InChIInChI=1S/C19H31N5O6/c1-11(25)14(22-17(29)30-18(3,4)5)15(27)24-8-6-7-19(24)12(2)23(16(19)28)9-13(26)21-10-20/h10-12,14,25H,6-9H2,1-5H3,(H,22,29)(H2,20,21,26)/p+1/t11-,12?,14?,19?/m1/s1
InChIKeySAHWNNRBWATJOC-BTUKAIPSSA-O
MW426.49 g/mol
LogP-0.42
Rot. Bonds6

About [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium

[C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium (PubChem CID 144678590) has the molecular formula C19H32N5O6+ and a molecular weight of 426.49 g/mol. Its IUPAC name is [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium.

Molecular Properties

Compound Name[C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium
PubChem CID144678590
Molecular FormulaC19H32N5O6+
Molecular Weight426.49 g/mol
Exact Mass426.23
IUPAC Name[C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium
SMILES[H]/N=C/N=C(\[OH2+])CN1C(=O)C2(CCCN2C(=O)C(NC(=O)OC(C)(C)C)[C@@H](C)O)C1C
InChIInChI=1S/C19H31N5O6/c1-11(25)14(22-17(29)30-18(3,4)5)15(27)24-8-6-7-19(24)12(2)23(16(19)28)9-13(26)21-10-20/h10-12,14,25H,6-9H2,1-5H3,(H,22,29)(H2,20,21,26)/p+1/t11-,12?,14?,19?/m1/s1
InChIKeySAHWNNRBWATJOC-BTUKAIPSSA-O
XLogP-0.42
TPSA158.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-hydroxy-1-[2-(1,2,4-oxadiazol-5-ylmethyl)-3-oxo-2,5-diazaspiro[3.4]octan-5-yl]-1-oxobutan-2-yl]carbamate
CID 118593133
tert-butyl N-[3-hydroxy-1-[7-(1,3,4-oxadiazol-2-ylmethyl)-9-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-1-oxobutan-2-yl]carbamate
CID 123543222
(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124925604
[3-hydroxy-1-[1-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octan-5-yl]-1-oxo-5-phenylpentan-2-yl] carbamate
CID 118589866
methyl 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-10-oxo-1,9-diazaspiro[4.5]decan-9-yl]acetate
CID 59102586
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
tert-butyl N-[(2S,3R)-3-hydroxy-1-oxo-1-pyrrolidin-2-ylbutan-2-yl]carbamate
CID 174380808
(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22837234
tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 139666822
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[(2R)-1-(3,3-difluoro-2-methylazetidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 178127071
tert-butyl N-[(E,4S,7S)-7-benzyl-2-methyl-8-oxo-8-(2-oxo-4-azaspiro[2.4]heptan-4-yl)oct-5-en-4-yl]carbamate
CID 154951417

Frequently Asked Questions

What is the IUPAC name of [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium?
The IUPAC name of [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium (CID 144678590) is [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium.
What is the SMILES notation for [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium?
The canonical SMILES for [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium is [H]/N=C/N=C(\[OH2+])CN1C(=O)C2(CCCN2C(=O)C(NC(=O)OC(C)(C)C)[C@@H](C)O)C1C.
What is the InChIKey of [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium?
The InChIKey is SAHWNNRBWATJOC-BTUKAIPSSA-O. The full InChI is InChI=1S/C19H31N5O6/c1-11(25)14(22-17(29)30-18(3,4)5)15(27)24-8-6-7-19(24)12(2)23(16(19)28)9-13(26)21-10-20/h10-12,14,25H,6-9H2,1-5H3,(H,22,29)(H2,20,21,26)/p+1/t11-,12?,14?,19?/m1/s1.
What are the key properties of [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium?
[C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium has a molecular weight of 426.49 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[[5-[(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]methyl]-N-methanimidoylcarbonimidoyl]oxidanium is sourced from PubChem (CID 144678590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).