ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate

C23H42N4O7 — CID 10648642

IUPACethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N4O7/c1-8-32-18(29)14-13-17(28)24-15-11-9-10-12-16-25-19(26-20(30)33-22(2,3)4)27-21(31)34-23(5,6)7/h8-16H2,1-7H3,(H,24,28)(H2,25,26,27,30,31)
InChIKeyQIALMRJNHUWFGZ-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.41
Rot. Bonds11

About ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate

ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate (PubChem CID 10648642) has the molecular formula C23H42N4O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate
PubChem CID10648642
Molecular FormulaC23H42N4O7
Molecular Weight486.61 g/mol
Exact Mass486.31
IUPAC Nameethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N4O7/c1-8-32-18(29)14-13-17(28)24-15-11-9-10-12-16-25-19(26-20(30)33-22(2,3)4)27-21(31)34-23(5,6)7/h8-16H2,1-7H3,(H,24,28)(H2,25,26,27,30,31)
InChIKeyQIALMRJNHUWFGZ-UHFFFAOYSA-N
XLogP3.41
TPSA144.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate (CID 10648642) is ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate?
The InChIKey is QIALMRJNHUWFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O7/c1-8-32-18(29)14-13-17(28)24-15-11-9-10-12-16-25-19(26-20(30)33-22(2,3)4)27-21(31)34-23(5,6)7/h8-16H2,1-7H3,(H,24,28)(H2,25,26,27,30,31).
What are the key properties of ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate?
ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate has a molecular weight of 486.61 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoate is sourced from PubChem (CID 10648642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).