N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide

C40H52N6O10 — CID 67906205

IUPACN-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide
SMILESCCC(=O)N(CCCOCCCCOCCCN(C(=O)CC)N1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O)N1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O
InChIInChI=1S/C40H52N6O10/c1-5-31(47)43(45-35(51)39(7-3,33(49)41-37(45)53)29-19-11-9-12-20-29)23-17-27-55-25-15-16-26-56-28-18-24-44(32(48)6-2)46-36(52)40(8-4,34(50)42-38(46)54)30-21-13-10-14-22-30/h9-14,19-22H,5-8,15-18,23-28H2,1-4H3,(H,41,49,53)(H,42,50,54)/t39-,40-/m1/s1
InChIKeyBHSZPQTUUZCNJG-XRSDMRJBSA-N
MW776.89 g/mol
LogP3.74
Rot. Bonds21

About N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide

N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide (PubChem CID 67906205) has the molecular formula C40H52N6O10 and a molecular weight of 776.89 g/mol. Its IUPAC name is N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide.

Molecular Properties

Compound NameN-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide
PubChem CID67906205
Molecular FormulaC40H52N6O10
Molecular Weight776.89 g/mol
Exact Mass776.37
IUPAC NameN-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide
SMILESCCC(=O)N(CCCOCCCCOCCCN(C(=O)CC)N1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O)N1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O
InChIInChI=1S/C40H52N6O10/c1-5-31(47)43(45-35(51)39(7-3,33(49)41-37(45)53)29-19-11-9-12-20-29)23-17-27-55-25-15-16-26-56-28-18-24-44(32(48)6-2)46-36(52)40(8-4,34(50)42-38(46)54)30-21-13-10-14-22-30/h9-14,19-22H,5-8,15-18,23-28H2,1-4H3,(H,41,49,53)(H,42,50,54)/t39-,40-/m1/s1
InChIKeyBHSZPQTUUZCNJG-XRSDMRJBSA-N
XLogP3.74
TPSA192.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide with MolForge

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Related Compounds

5-ethyl-1-(2-hydroxy-3-propoxypropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 23621858
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
CID 67884333
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
CID 19975168
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
4-methoxybutyl 2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 95571136
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium
CID 3083946
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
CID 3083945
[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
CID 57394585

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide?
The IUPAC name of N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide (CID 67906205) is N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide.
What is the SMILES notation for N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide?
The canonical SMILES for N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide is CCC(=O)N(CCCOCCCCOCCCN(C(=O)CC)N1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O)N1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O.
What is the InChIKey of N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide?
The InChIKey is BHSZPQTUUZCNJG-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H52N6O10/c1-5-31(47)43(45-35(51)39(7-3,33(49)41-37(45)53)29-19-11-9-12-20-29)23-17-27-55-25-15-16-26-56-28-18-24-44(32(48)6-2)46-36(52)40(8-4,34(50)42-38(46)54)30-21-13-10-14-22-30/h9-14,19-22H,5-8,15-18,23-28H2,1-4H3,(H,41,49,53)(H,42,50,54)/t39-,40-/m1/s1.
What are the key properties of N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide?
N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide has a molecular weight of 776.89 g/mol, XLogP of 3.74, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide is sourced from PubChem (CID 67906205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).