4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane

C38H62N4O9 — CID 153336222

IUPAC4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane
SMILESC#CCOCCC.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCC)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC1
InChIInChI=1S/C32H52N4O8.C6H10O/c1-4-16-33-28(37)10-13-32(36-31(40)27-8-7-9-27,14-11-29(38)34-17-21-43-25-23-41-19-5-2)15-12-30(39)35-18-22-44-26-24-42-20-6-3;1-3-5-7-6-4-2/h2-3,27H,4,7-26H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40);1H,4-6H2,2H3
InChIKeySTDNMSMENGBLGT-UHFFFAOYSA-N
MW718.93 g/mol
LogP2.12
Rot. Bonds30

About 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane

4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane (PubChem CID 153336222) has the molecular formula C38H62N4O9 and a molecular weight of 718.93 g/mol. Its IUPAC name is 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane.

Molecular Properties

Compound Name4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane
PubChem CID153336222
Molecular FormulaC38H62N4O9
Molecular Weight718.93 g/mol
Exact Mass718.45
IUPAC Name4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane
SMILESC#CCOCCC.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCC)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC1
InChIInChI=1S/C32H52N4O8.C6H10O/c1-4-16-33-28(37)10-13-32(36-31(40)27-8-7-9-27,14-11-29(38)34-17-21-43-25-23-41-19-5-2)15-12-30(39)35-18-22-44-26-24-42-20-6-3;1-3-5-7-6-4-2/h2-3,27H,4,7-26H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40);1H,4-6H2,2H3
InChIKeySTDNMSMENGBLGT-UHFFFAOYSA-N
XLogP2.12
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.93
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane?
The IUPAC name of 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane (CID 153336222) is 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane.
What is the SMILES notation for 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane?
The canonical SMILES for 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane is C#CCOCCC.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCC)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC1.
What is the InChIKey of 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane?
The InChIKey is STDNMSMENGBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O8.C6H10O/c1-4-16-33-28(37)10-13-32(36-31(40)27-8-7-9-27,14-11-29(38)34-17-21-43-25-23-41-19-5-2)15-12-30(39)35-18-22-44-26-24-42-20-6-3;1-3-5-7-6-4-2/h2-3,27H,4,7-26H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40);1H,4-6H2,2H3.
What are the key properties of 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane?
4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane has a molecular weight of 718.93 g/mol, XLogP of 2.12, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutanecarbonylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N-propyl-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;1-prop-2-ynoxypropane is sourced from PubChem (CID 153336222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).