2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate

C36H36N6O10 — CID 121432773

IUPAC2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(CNC(=O)OCCN2C(=O)NC(=O)C(Cc3ccccc3)C2=O)c1)OCCN1C(=O)NC(=O)C(Cc2ccccc2)C1=O
InChIInChI=1S/C36H36N6O10/c43-29-27(19-23-8-3-1-4-9-23)31(45)41(33(47)39-29)14-16-51-35(49)37-21-25-12-7-13-26(18-25)22-38-36(50)52-17-15-42-32(46)28(30(44)40-34(42)48)20-24-10-5-2-6-11-24/h1-13,18,27-28H,14-17,19-22H2,(H,37,49)(H,38,50)(H,39,43,47)(H,40,44,48)
InChIKeyLQVTYNQKLBDMLI-UHFFFAOYSA-N
MW712.72 g/mol
LogP2.01
Rot. Bonds14

About 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate

2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 121432773) has the molecular formula C36H36N6O10 and a molecular weight of 712.72 g/mol. Its IUPAC name is 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID121432773
Molecular FormulaC36H36N6O10
Molecular Weight712.72 g/mol
Exact Mass712.25
IUPAC Name2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(CNC(=O)OCCN2C(=O)NC(=O)C(Cc3ccccc3)C2=O)c1)OCCN1C(=O)NC(=O)C(Cc2ccccc2)C1=O
InChIInChI=1S/C36H36N6O10/c43-29-27(19-23-8-3-1-4-9-23)31(45)41(33(47)39-29)14-16-51-35(49)37-21-25-12-7-13-26(18-25)22-38-36(50)52-17-15-42-32(46)28(30(44)40-34(42)48)20-24-10-5-2-6-11-24/h1-13,18,27-28H,14-17,19-22H2,(H,37,49)(H,38,50)(H,39,43,47)(H,40,44,48)
InChIKeyLQVTYNQKLBDMLI-UHFFFAOYSA-N
XLogP2.01
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.72
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-1-propyl-1,3-diazinane-2,4,6-trione
CID 91699920
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid
CID 90362083
2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate
CID 10455915
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
[(3S)-2-oxopyrrolidin-3-yl] N-benzylcarbamate
CID 174732822
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
[3-[[3-[(methoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-2-methylpropyl] N-benzylcarbamate
CID 121431629
1-(3-phenylpropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946971
N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
CID 114302259
N-[(3-aminophenyl)methyl]-3-phenoxypropanamide
CID 62499937

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 121432773) is 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate is O=C(NCc1cccc(CNC(=O)OCCN2C(=O)NC(=O)C(Cc3ccccc3)C2=O)c1)OCCN1C(=O)NC(=O)C(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is LQVTYNQKLBDMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O10/c43-29-27(19-23-8-3-1-4-9-23)31(45)41(33(47)39-29)14-16-51-35(49)37-21-25-12-7-13-26(18-25)22-38-36(50)52-17-15-42-32(46)28(30(44)40-34(42)48)20-24-10-5-2-6-11-24/h1-13,18,27-28H,14-17,19-22H2,(H,37,49)(H,38,50)(H,39,43,47)(H,40,44,48).
What are the key properties of 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate?
2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 712.72 g/mol, XLogP of 2.01, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 121432773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).