[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate

C23H34N4O4 — CID 169234517

IUPAC[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
SMILESCCCC(=O)/N=C(\N=C\N)c1ccc(C2CCC(COC(=O)CC3CCCCC3)O2)[nH]1
InChIInChI=1S/C23H34N4O4/c1-2-6-21(28)27-23(25-15-24)19-11-10-18(26-19)20-12-9-17(31-20)14-30-22(29)13-16-7-4-3-5-8-16/h10-11,15-17,20,26H,2-9,12-14H2,1H3,(H2,24,25,27,28)
InChIKeyZSFXQORNFDTMPC-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.81
Rot. Bonds8

About [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate

[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate (PubChem CID 169234517) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate.

Molecular Properties

Compound Name[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
PubChem CID169234517
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
SMILESCCCC(=O)/N=C(\N=C\N)c1ccc(C2CCC(COC(=O)CC3CCCCC3)O2)[nH]1
InChIInChI=1S/C23H34N4O4/c1-2-6-21(28)27-23(25-15-24)19-11-10-18(26-19)20-12-9-17(31-20)14-30-22(29)13-16-7-4-3-5-8-16/h10-11,15-17,20,26H,2-9,12-14H2,1H3,(H2,24,25,27,28)
InChIKeyZSFXQORNFDTMPC-UHFFFAOYSA-N
XLogP3.81
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;[5-[5-[N-(aminomethylidene)-N'-(2-butoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate;methanol;methyl 2-amino-3-methylbutanoate
CID 171807882
[5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate
CID 166531408
[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate
CID 169234463
[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 166530924
(1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol
CID 166531550
[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-methoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 169234448
[(2R,3S,4R,5R)-5-[5-[N-(aminomethylidene)-N'-(2-ethoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 171807931
[C-[5-[(2R,3R,4S,5R)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]oxy-2-cyano-5-[(2-cyclobutylacetyl)oxymethyl]-3-hydroxyoxolan-2-yl]-1H-pyrrol-2-yl]-N-pentanoylcarbonimidoyl]-(aminomethylidene)azanium
CID 169234454
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
[(2R,3S,4R,5R)-5-[5-[(Z)-N'-(acetyloxymethoxycarbonyl)-N-(aminomethylidene)carbamimidoyl]-1H-pyrrol-2-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
CID 166530820

Frequently Asked Questions

What is the IUPAC name of [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
The IUPAC name of [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate (CID 169234517) is [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate.
What is the SMILES notation for [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
The canonical SMILES for [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate is CCCC(=O)/N=C(\N=C\N)c1ccc(C2CCC(COC(=O)CC3CCCCC3)O2)[nH]1.
What is the InChIKey of [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
The InChIKey is ZSFXQORNFDTMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-2-6-21(28)27-23(25-15-24)19-11-10-18(26-19)20-12-9-17(31-20)14-30-22(29)13-16-7-4-3-5-8-16/h10-11,15-17,20,26H,2-9,12-14H2,1H3,(H2,24,25,27,28).
What are the key properties of [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate has a molecular weight of 430.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate is sourced from PubChem (CID 169234517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).