4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C32H50N4O10 — CID 142583185

IUPAC4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC=O
InChIInChI=1S/C32H50N4O10/c1-4-16-41-22-25-44-19-13-33-29(38)7-10-32(36-28-37,11-8-30(39)34-14-20-45-26-23-42-17-5-2)12-9-31(40)35-15-21-46-27-24-43-18-6-3/h1-3,28H,7-27H2,(H,33,38)(H,34,39)(H,35,40)(H,36,37)
InChIKeyIDCGUQORORLURT-UHFFFAOYSA-N
MW650.77 g/mol
LogP-0.84
Rot. Bonds32

About 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 142583185) has the molecular formula C32H50N4O10 and a molecular weight of 650.77 g/mol. Its IUPAC name is 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

Compound Name4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
PubChem CID142583185
Molecular FormulaC32H50N4O10
Molecular Weight650.77 g/mol
Exact Mass650.35
IUPAC Name4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC=O
InChIInChI=1S/C32H50N4O10/c1-4-16-41-22-25-44-19-13-33-29(38)7-10-32(36-28-37,11-8-30(39)34-14-20-45-26-23-42-17-5-2)12-9-31(40)35-15-21-46-27-24-43-18-6-3/h1-3,28H,7-27H2,(H,33,38)(H,34,39)(H,35,40)(H,36,37)
InChIKeyIDCGUQORORLURT-UHFFFAOYSA-N
XLogP-0.84
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The IUPAC name of 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 142583185) is 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.
What is the SMILES notation for 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The canonical SMILES for 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC=O.
What is the InChIKey of 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The InChIKey is IDCGUQORORLURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O10/c1-4-16-41-22-25-44-19-13-33-29(38)7-10-32(36-28-37,11-8-30(39)34-14-20-45-26-23-42-17-5-2)12-9-31(40)35-15-21-46-27-24-43-18-6-3/h1-3,28H,7-27H2,(H,33,38)(H,34,39)(H,35,40)(H,36,37).
What are the key properties of 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 650.77 g/mol, XLogP of -0.84, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 142583185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).