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

C36H62N6O8 — CID 171807882

IUPACacetonitrile;[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
SMILESCC#N.CCCCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc(C2CCC(COC(=O)CC3CCCCC3)O2)[nH]1.CO.COC(=O)C(N)C(C)C
InChIInChI=1S/C27H42N4O5.C6H13NO2.C2H3N.CH4O/c1-4-5-15-35-27(2,3)26(33)31-25(29-18-28)22-13-12-21(30-22)23-14-11-20(36-23)17-34-24(32)16-19-9-7-6-8-10-19;1-4(2)5(7)6(8)9-3;1-2-3;1-2/h12-13,18-20,23,30H,4-11,14-17H2,1-3H3,(H2,28,29,31,33);4-5H,7H2,1-3H3;1H3;2H,1H3
InChIKeyWCTSXHOWVRIBQN-UHFFFAOYSA-N
MW706.93 g/mol
LogP4.88
Rot. Bonds13

About 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

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 (PubChem CID 171807882) has the molecular formula C36H62N6O8 and a molecular weight of 706.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;[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
PubChem CID171807882
Molecular FormulaC36H62N6O8
Molecular Weight706.93 g/mol
Exact Mass706.46
IUPAC Nameacetonitrile;[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
SMILESCC#N.CCCCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc(C2CCC(COC(=O)CC3CCCCC3)O2)[nH]1.CO.COC(=O)C(N)C(C)C
InChIInChI=1S/C27H42N4O5.C6H13NO2.C2H3N.CH4O/c1-4-5-15-35-27(2,3)26(33)31-25(29-18-28)22-13-12-21(30-22)23-14-11-20(36-23)17-34-24(32)16-19-9-7-6-8-10-19;1-4(2)5(7)6(8)9-3;1-2-3;1-2/h12-13,18-20,23,30H,4-11,14-17H2,1-3H3,(H2,28,29,31,33);4-5H,7H2,1-3H3;1H3;2H,1H3
InChIKeyWCTSXHOWVRIBQN-UHFFFAOYSA-N
XLogP4.88
TPSA224.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.93
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 169234517
[(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
[(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
[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate
CID 169234463
[(2R,3S,4R,5S)-5-[5-[N-(2-butoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 174343739
[5-[5-[N-(aminomethylidene)-N'-benzoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 166530924
[5-[5-[N-(aminomethylidene)-N'-[3-(4-fluorophenyl)propanoyl]carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl acetate
CID 166531408
(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-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 171807827
[(2R,3S,4R,5R)-5-cyano-2-[(2-cycloheptylacetyl)oxymethyl]-5-[5-[N-(2-ethoxy-2-methylpropanoyl)-N'-methanimidoylcarbamimidoyl]-1H-pyrrol-2-yl]-4-hydroxyoxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 174341231
[(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 171808004
[(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.CCCCOC(C)(C)C(=O)/N=C(/N=C/N)c1ccc(C2CCC(COC(=O)CC3CCCCC3)O2)[nH]1.CO.COC(=O)C(N)C(C)C.
What is the InChIKey of 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?
The InChIKey is WCTSXHOWVRIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5.C6H13NO2.C2H3N.CH4O/c1-4-5-15-35-27(2,3)26(33)31-25(29-18-28)22-13-12-21(30-22)23-14-11-20(36-23)17-34-24(32)16-19-9-7-6-8-10-19;1-4(2)5(7)6(8)9-3;1-2-3;1-2/h12-13,18-20,23,30H,4-11,14-17H2,1-3H3,(H2,28,29,31,33);4-5H,7H2,1-3H3;1H3;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 706.93 g/mol, XLogP of 4.88, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171807882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).