ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate

C21H37ClN2O7 — CID 58480300

IUPACethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate
SMILESCCOC(=O)CCCCCN(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C21H37ClN2O7/c1-8-29-16(25)12-10-9-11-13-23(17(22)26)14-15-24(18(27)30-20(2,3)4)19(28)31-21(5,6)7/h8-15H2,1-7H3
InChIKeyJEGRBMMCTMOHES-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.94
Rot. Bonds10

About ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate

ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate (PubChem CID 58480300) has the molecular formula C21H37ClN2O7 and a molecular weight of 464.99 g/mol. Its IUPAC name is ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate
PubChem CID58480300
Molecular FormulaC21H37ClN2O7
Molecular Weight464.99 g/mol
Exact Mass464.23
IUPAC Nameethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate
SMILESCCOC(=O)CCCCCN(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)Cl
InChIInChI=1S/C21H37ClN2O7/c1-8-29-16(25)12-10-9-11-13-23(17(22)26)14-15-24(18(27)30-20(2,3)4)19(28)31-21(5,6)7/h8-15H2,1-7H3
InChIKeyJEGRBMMCTMOHES-UHFFFAOYSA-N
XLogP4.94
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate?
The IUPAC name of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate (CID 58480300) is ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate.
What is the SMILES notation for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate?
The canonical SMILES for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate is CCOC(=O)CCCCCN(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)Cl.
What is the InChIKey of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate?
The InChIKey is JEGRBMMCTMOHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN2O7/c1-8-29-16(25)12-10-9-11-13-23(17(22)26)14-15-24(18(27)30-20(2,3)4)19(28)31-21(5,6)7/h8-15H2,1-7H3.
What are the key properties of ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate?
ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate has a molecular weight of 464.99 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-carbonochloridoylamino]hexanoate is sourced from PubChem (CID 58480300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).