ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate

C24H43N5O8 — CID 10530238

IUPACethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H43N5O8/c1-9-35-19(32)17(27-16(2)30)18(31)25-14-12-10-11-13-15-26-20(28-21(33)36-23(3,4)5)29-22(34)37-24(6,7)8/h17H,9-15H2,1-8H3,(H,25,31)(H,27,30)(H2,26,28,29,33,34)
InChIKeyMLORKDWFWTYTGV-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.14
Rot. Bonds11

About ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate

ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate (PubChem CID 10530238) has the molecular formula C24H43N5O8 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
PubChem CID10530238
Molecular FormulaC24H43N5O8
Molecular Weight529.64 g/mol
Exact Mass529.31
IUPAC Nameethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H43N5O8/c1-9-35-19(32)17(27-16(2)30)18(31)25-14-12-10-11-13-15-26-20(28-21(33)36-23(3,4)5)29-22(34)37-24(6,7)8/h17H,9-15H2,1-8H3,(H,25,31)(H,27,30)(H2,26,28,29,33,34)
InChIKeyMLORKDWFWTYTGV-UHFFFAOYSA-N
XLogP2.14
TPSA173.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.14
H-Bond Donors ≤ 54
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoate
CID 10553079
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
Methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
CID 88424245
Ethyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoate
CID 88424553
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethyl-3-oxopropanoate
CID 10577332
2-Acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10577358
Ethyl 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
CID 10624837
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate
CID 10649945
2-Amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10671623
ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate
CID 10676655
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methyl-3-oxopropanoate
CID 10791114
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoate
CID 10791580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate (CID 10530238) is ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate is CCOC(=O)C(NC(C)=O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
The InChIKey is MLORKDWFWTYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O8/c1-9-35-19(32)17(27-16(2)30)18(31)25-14-12-10-11-13-15-26-20(28-21(33)36-23(3,4)5)29-22(34)37-24(6,7)8/h17H,9-15H2,1-8H3,(H,25,31)(H,27,30)(H2,26,28,29,33,34).
What are the key properties of ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate?
ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate has a molecular weight of 529.64 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate is sourced from PubChem (CID 10530238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).