diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate

C24H42N4O10 — CID 59345985

IUPACdiethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate
SMILESCCOC(=O)CC(NC(=O)NCCCCCCNC(=O)NC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H42N4O10/c1-5-35-19(29)15-17(21(31)37-7-3)27-23(33)25-13-11-9-10-12-14-26-24(34)28-18(22(32)38-8-4)16-20(30)36-6-2/h17-18H,5-16H2,1-4H3,(H2,25,27,33)(H2,26,28,34)
InChIKeyFCGIWAULPLKIEU-UHFFFAOYSA-N
MW546.62 g/mol
LogP0.92
Rot. Bonds19

About diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate

diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate (PubChem CID 59345985) has the molecular formula C24H42N4O10 and a molecular weight of 546.62 g/mol. Its IUPAC name is diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate
PubChem CID59345985
Molecular FormulaC24H42N4O10
Molecular Weight546.62 g/mol
Exact Mass546.29
IUPAC Namediethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate
SMILESCCOC(=O)CC(NC(=O)NCCCCCCNC(=O)NC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H42N4O10/c1-5-35-19(29)15-17(21(31)37-7-3)27-23(33)25-13-11-9-10-12-14-26-24(34)28-18(22(32)38-8-4)16-20(30)36-6-2/h17-18H,5-16H2,1-4H3,(H2,25,27,33)(H2,26,28,34)
InChIKeyFCGIWAULPLKIEU-UHFFFAOYSA-N
XLogP0.92
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate?
The IUPAC name of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate (CID 59345985) is diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate.
What is the SMILES notation for diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate?
The canonical SMILES for diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate is CCOC(=O)CC(NC(=O)NCCCCCCNC(=O)NC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate?
The InChIKey is FCGIWAULPLKIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O10/c1-5-35-19(29)15-17(21(31)37-7-3)27-23(33)25-13-11-9-10-12-14-26-24(34)28-18(22(32)38-8-4)16-20(30)36-6-2/h17-18H,5-16H2,1-4H3,(H2,25,27,33)(H2,26,28,34).
What are the key properties of diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate?
diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate has a molecular weight of 546.62 g/mol, XLogP of 0.92, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoylamino]hexylcarbamoylamino]butanedioate is sourced from PubChem (CID 59345985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).