(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate

C22H36N4O8 — CID 170276997

IUPAC(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
SMILESCC1=CC(OC(=O)NCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C22H36N4O8/c1-14-13-15(31-16(14)27)32-18(28)24-12-10-8-9-11-23-17(25-19(29)33-21(2,3)4)26-20(30)34-22(5,6)7/h13,15H,8-12H2,1-7H3,(H,24,28)(H2,23,25,26,29,30)
InChIKeySGLHBWZMQPRTRD-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.12
Rot. Bonds7

About (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate

(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate (PubChem CID 170276997) has the molecular formula C22H36N4O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate.

Molecular Properties

Compound Name(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
PubChem CID170276997
Molecular FormulaC22H36N4O8
Molecular Weight484.55 g/mol
Exact Mass484.25
IUPAC Name(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
SMILESCC1=CC(OC(=O)NCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C22H36N4O8/c1-14-13-15(31-16(14)27)32-18(28)24-12-10-8-9-11-23-17(25-19(29)33-21(2,3)4)26-20(30)34-22(5,6)7/h13,15H,8-12H2,1-7H3,(H,24,28)(H2,23,25,26,29,30)
InChIKeySGLHBWZMQPRTRD-UHFFFAOYSA-N
XLogP3.12
TPSA153.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

4-[(4-methyl-5-oxo-2H-furan-2-yl)oxycarbonylamino]butanoic acid
CID 170277011
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetate
CID 10813761
tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10771241
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
CID 10576480
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216
tert-butyl N-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]sulfonylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10629201
tert-butyl N-[4-[[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54405748

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
The IUPAC name of (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate (CID 170276997) is (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate.
What is the SMILES notation for (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
The canonical SMILES for (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate is CC1=CC(OC(=O)NCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
The InChIKey is SGLHBWZMQPRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O8/c1-14-13-15(31-16(14)27)32-18(28)24-12-10-8-9-11-23-17(25-19(29)33-21(2,3)4)26-20(30)34-22(5,6)7/h13,15H,8-12H2,1-7H3,(H,24,28)(H2,23,25,26,29,30).
What are the key properties of (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
(4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate has a molecular weight of 484.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-2H-furan-2-yl) N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate is sourced from PubChem (CID 170276997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).