methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate

C39H72N6O12 — CID 58455229

IUPACmethyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H72N6O12/c1-36(2,3)54-32(49)41-24-18-14-20-26(44-34(51)56-38(7,8)9)29(46)40-23-17-16-22-28(31(48)53-13)43-30(47)27(45-35(52)57-39(10,11)12)21-15-19-25-42-33(50)55-37(4,5)6/h26-28H,14-25H2,1-13H3,(H,40,46)(H,41,49)(H,42,50)(H,43,47)(H,44,51)(H,45,52)
InChIKeyMYMQYKWMCNWLJC-UHFFFAOYSA-N
MW817.03 g/mol
LogP5.11
Rot. Bonds21

About methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate

methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate (PubChem CID 58455229) has the molecular formula C39H72N6O12 and a molecular weight of 817.03 g/mol. Its IUPAC name is methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
PubChem CID58455229
Molecular FormulaC39H72N6O12
Molecular Weight817.03 g/mol
Exact Mass816.52
IUPAC Namemethyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H72N6O12/c1-36(2,3)54-32(49)41-24-18-14-20-26(44-34(51)56-38(7,8)9)29(46)40-23-17-16-22-28(31(48)53-13)43-30(47)27(45-35(52)57-39(10,11)12)21-15-19-25-42-33(50)55-37(4,5)6/h26-28H,14-25H2,1-13H3,(H,40,46)(H,41,49)(H,42,50)(H,43,47)(H,44,51)(H,45,52)
InChIKeyMYMQYKWMCNWLJC-UHFFFAOYSA-N
XLogP5.11
TPSA237.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
The IUPAC name of methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate (CID 58455229) is methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate.
What is the SMILES notation for methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
The canonical SMILES for methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate is COC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
The InChIKey is MYMQYKWMCNWLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N6O12/c1-36(2,3)54-32(49)41-24-18-14-20-26(44-34(51)56-38(7,8)9)29(46)40-23-17-16-22-28(31(48)53-13)43-30(47)27(45-35(52)57-39(10,11)12)21-15-19-25-42-33(50)55-37(4,5)6/h26-28H,14-25H2,1-13H3,(H,40,46)(H,41,49)(H,42,50)(H,43,47)(H,44,51)(H,45,52).
What are the key properties of methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate has a molecular weight of 817.03 g/mol, XLogP of 5.11, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 58455229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).