methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate

C24H44N4O8 — CID 86750948

IUPACmethyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate
SMILESCOC(=O)C(OC)C(=O)NCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H44N4O8/c1-23(2,3)35-21(31)27-20(28-22(32)36-24(4,5)6)26-16-14-12-10-9-11-13-15-25-18(29)17(33-7)19(30)34-8/h17H,9-16H2,1-8H3,(H,25,29)(H2,26,27,28,31,32)
InChIKeyCVYHVZOWGUZKGL-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.04
Rot. Bonds12

About methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate

methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate (PubChem CID 86750948) has the molecular formula C24H44N4O8 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate
PubChem CID86750948
Molecular FormulaC24H44N4O8
Molecular Weight516.64 g/mol
Exact Mass516.32
IUPAC Namemethyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate
SMILESCOC(=O)C(OC)C(=O)NCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H44N4O8/c1-23(2,3)35-21(31)27-20(28-22(32)36-24(4,5)6)26-16-14-12-10-9-11-13-15-25-18(29)17(33-7)19(30)34-8/h17H,9-16H2,1-8H3,(H,25,29)(H2,26,27,28,31,32)
InChIKeyCVYHVZOWGUZKGL-UHFFFAOYSA-N
XLogP3.04
TPSA153.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.04
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': 'beta-keto/anhydride', '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 methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate?
The IUPAC name of methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate (CID 86750948) is methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate.
What is the SMILES notation for methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate?
The canonical SMILES for methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate is COC(=O)C(OC)C(=O)NCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate?
The InChIKey is CVYHVZOWGUZKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O8/c1-23(2,3)35-21(31)27-20(28-22(32)36-24(4,5)6)26-16-14-12-10-9-11-13-15-25-18(29)17(33-7)19(30)34-8/h17H,9-16H2,1-8H3,(H,25,29)(H2,26,27,28,31,32).
What are the key properties of methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate?
methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate has a molecular weight of 516.64 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-methoxy-3-oxopropanoate is sourced from PubChem (CID 86750948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).