N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C38H60N4O10 — CID 142583368

IUPACN-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC=C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(=C)CC1
InChIInChI=1S/C38H60N4O10/c1-5-21-48-28-30-51-24-19-40-35(44)13-16-38(42-37(46)33-10-8-32(4)9-11-33,15-12-34(43)39-18-23-50-27-26-47-7-3)17-14-36(45)41-20-25-52-31-29-49-22-6-2/h1-2,7,33H,3-4,8-31H2,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyRVPQRRZIKYFSFD-UHFFFAOYSA-N
MW732.92 g/mol
LogP1.79
Rot. Bonds32

About N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 142583368) has the molecular formula C38H60N4O10 and a molecular weight of 732.92 g/mol. Its IUPAC name is N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

Compound NameN-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
PubChem CID142583368
Molecular FormulaC38H60N4O10
Molecular Weight732.92 g/mol
Exact Mass732.43
IUPAC NameN-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC=C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(=C)CC1
InChIInChI=1S/C38H60N4O10/c1-5-21-48-28-30-51-24-19-40-35(44)13-16-38(42-37(46)33-10-8-32(4)9-11-33,15-12-34(43)39-18-23-50-27-26-47-7-3)17-14-36(45)41-20-25-52-31-29-49-22-6-2/h1-2,7,33H,3-4,8-31H2,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyRVPQRRZIKYFSFD-UHFFFAOYSA-N
XLogP1.79
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.92
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The IUPAC name of N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 142583368) is N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.
What is the SMILES notation for N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The canonical SMILES for N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC=C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(=C)CC1.
What is the InChIKey of N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The InChIKey is RVPQRRZIKYFSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N4O10/c1-5-21-48-28-30-51-24-19-40-35(44)13-16-38(42-37(46)33-10-8-32(4)9-11-33,15-12-34(43)39-18-23-50-27-26-47-7-3)17-14-36(45)41-20-25-52-31-29-49-22-6-2/h1-2,7,33H,3-4,8-31H2,(H,39,43)(H,40,44)(H,41,45)(H,42,46).
What are the key properties of N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 732.92 g/mol, XLogP of 1.79, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethenoxyethoxy)ethyl]-4-[(4-methylidenecyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 142583368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).