benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate

C33H36N6O9 — CID 118585539

IUPACbenzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
SMILESO=C(NCCn1c(=O)n(CCNC(=O)OCc2ccccc2)c(=O)n(CCNC(=O)OCc2ccccc2)c1=O)OCc1ccccc1
InChIInChI=1S/C33H36N6O9/c40-28(46-22-25-10-4-1-5-11-25)34-16-19-37-31(43)38(20-17-35-29(41)47-23-26-12-6-2-7-13-26)33(45)39(32(37)44)21-18-36-30(42)48-24-27-14-8-3-9-15-27/h1-15H,16-24H2,(H,34,40)(H,35,41)(H,36,42)
InChIKeyOFVRPBKXUASRMX-UHFFFAOYSA-N
MW660.68 g/mol
LogP1.95
Rot. Bonds15

About benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate

benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate (PubChem CID 118585539) has the molecular formula C33H36N6O9 and a molecular weight of 660.68 g/mol. Its IUPAC name is benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
PubChem CID118585539
Molecular FormulaC33H36N6O9
Molecular Weight660.68 g/mol
Exact Mass660.25
IUPAC Namebenzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
SMILESO=C(NCCn1c(=O)n(CCNC(=O)OCc2ccccc2)c(=O)n(CCNC(=O)OCc2ccccc2)c1=O)OCc1ccccc1
InChIInChI=1S/C33H36N6O9/c40-28(46-22-25-10-4-1-5-11-25)34-16-19-37-31(43)38(20-17-35-29(41)47-23-26-12-6-2-7-13-26)33(45)39(32(37)44)21-18-36-30(42)48-24-27-14-8-3-9-15-27/h1-15H,16-24H2,(H,34,40)(H,35,41)(H,36,42)
InChIKeyOFVRPBKXUASRMX-UHFFFAOYSA-N
XLogP1.95
TPSA180.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]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

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl]carbamate
CID 142183925
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(2-oxopiperidin-1-yl)ethyl]carbamate
CID 110722771
benzyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 130166648
benzyl N-[2-(3-phenylmethoxyazetidin-1-yl)ethyl]carbamate
CID 137333145
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate (CID 118585539) is benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate is O=C(NCCn1c(=O)n(CCNC(=O)OCc2ccccc2)c(=O)n(CCNC(=O)OCc2ccccc2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate?
The InChIKey is OFVRPBKXUASRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O9/c40-28(46-22-25-10-4-1-5-11-25)34-16-19-37-31(43)38(20-17-35-29(41)47-23-26-12-6-2-7-13-26)33(45)39(32(37)44)21-18-36-30(42)48-24-27-14-8-3-9-15-27/h1-15H,16-24H2,(H,34,40)(H,35,41)(H,36,42).
What are the key properties of benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate?
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate has a molecular weight of 660.68 g/mol, XLogP of 1.95, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate is sourced from PubChem (CID 118585539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).