N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide

C49H78N4O12 — CID 58831481

IUPACN,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide
SMILESC=CCCCC(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCc1ccccc1)C(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCc1ccccc1
InChIInChI=1S/C49H78N4O12/c1-4-5-8-21-45(49(57)53(25-27-61-33-35-65-39-37-63-31-29-59-3)42-47(55)51-23-14-20-44-17-11-7-12-18-44)40-48(56)52(24-26-60-32-34-64-38-36-62-30-28-58-2)41-46(54)50-22-13-19-43-15-9-6-10-16-43/h4,6-7,9-12,15-18,45H,1,5,8,13-14,19-42H2,2-3H3,(H,50,54)(H,51,55)
InChIKeyBOODRUWUGIRVKH-UHFFFAOYSA-N
MW915.18 g/mol
LogP3.90
Rot. Bonds43

About N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide

N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide (PubChem CID 58831481) has the molecular formula C49H78N4O12 and a molecular weight of 915.18 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide
PubChem CID58831481
Molecular FormulaC49H78N4O12
Molecular Weight915.18 g/mol
Exact Mass914.56
IUPAC NameN,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide
SMILESC=CCCCC(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCc1ccccc1)C(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCc1ccccc1
InChIInChI=1S/C49H78N4O12/c1-4-5-8-21-45(49(57)53(25-27-61-33-35-65-39-37-63-31-29-59-3)42-47(55)51-23-14-20-44-17-11-7-12-18-44)40-48(56)52(24-26-60-32-34-64-38-36-62-30-28-58-2)41-46(54)50-22-13-19-43-15-9-6-10-16-43/h4,6-7,9-12,15-18,45H,1,5,8,13-14,19-42H2,2-3H3,(H,50,54)(H,51,55)
InChIKeyBOODRUWUGIRVKH-UHFFFAOYSA-N
XLogP3.90
TPSA172.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.18
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-methoxyethylamino)-N-(3-phenylpropyl)propanamide
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N-(3-phenylpropyl)-3-(prop-2-enylamino)propanamide
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1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
2-[benzyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 78787240
N-(2-phenylethyl)undec-10-enamide
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2-[benzhydryl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 8730291
N-[2-(3-methoxypropylamino)-2-oxoethyl]-3-phenylpropanamide
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2-ethyl-N-(2-oxoethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]pentanamide
CID 145134644
3-amino-N-[3-(2-methoxyethoxy)propyl]-3-phenylpropanamide
CID 61275597

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide?
The IUPAC name of N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide (CID 58831481) is N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide.
What is the SMILES notation for N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide?
The canonical SMILES for N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide is C=CCCCC(CC(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCc1ccccc1)C(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCc1ccccc1.
What is the InChIKey of N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide?
The InChIKey is BOODRUWUGIRVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N4O12/c1-4-5-8-21-45(49(57)53(25-27-61-33-35-65-39-37-63-31-29-59-3)42-47(55)51-23-14-20-44-17-11-7-12-18-44)40-48(56)52(24-26-60-32-34-64-38-36-62-30-28-58-2)41-46(54)50-22-13-19-43-15-9-6-10-16-43/h4,6-7,9-12,15-18,45H,1,5,8,13-14,19-42H2,2-3H3,(H,50,54)(H,51,55).
What are the key properties of N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide?
N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide has a molecular weight of 915.18 g/mol, XLogP of 3.90, 43 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N,N'-bis[2-oxo-2-(3-phenylpropylamino)ethyl]-2-pent-4-enylbutanediamide is sourced from PubChem (CID 58831481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).