prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate

C33H43N7O5 — CID 142955927

IUPACprop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate
SMILESC=CCOC(=O)NCCC[C@@H](C)N1C(=O)CN(CC#N)N(C(=O)NCc2ccccc2)C1CN(C=O)CC(C)c1ccccc1
InChIInChI=1S/C33H43N7O5/c1-4-20-45-33(44)35-18-11-12-27(3)39-30(23-37(25-41)22-26(2)29-15-9-6-10-16-29)40(38(19-17-34)24-31(39)42)32(43)36-21-28-13-7-5-8-14-28/h4-10,13-16,25-27,30H,1,11-12,18-24H2,2-3H3,(H,35,44)(H,36,43)/t26?,27-,30?/m1/s1
InChIKeyGRFYKMHSAZLOKC-AXOQCKABSA-N
MW617.75 g/mol
LogP3.45
Rot. Bonds16

About prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate

prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate (PubChem CID 142955927) has the molecular formula C33H43N7O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate
PubChem CID142955927
Molecular FormulaC33H43N7O5
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Nameprop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate
SMILESC=CCOC(=O)NCCC[C@@H](C)N1C(=O)CN(CC#N)N(C(=O)NCc2ccccc2)C1CN(C=O)CC(C)c1ccccc1
InChIInChI=1S/C33H43N7O5/c1-4-20-45-33(44)35-18-11-12-27(3)39-30(23-37(25-41)22-26(2)29-15-9-6-10-16-29)40(38(19-17-34)24-31(39)42)32(43)36-21-28-13-7-5-8-14-28/h4-10,13-16,25-27,30H,1,11-12,18-24H2,2-3H3,(H,35,44)(H,36,43)/t26?,27-,30?/m1/s1
InChIKeyGRFYKMHSAZLOKC-AXOQCKABSA-N
XLogP3.45
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-cyclopentyl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 70640897
prop-2-enyl N-[3-[(6S)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(2-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145747
prop-2-enyl N-[3-[(6S,9aS)-8-(3,3-diphenylpropyl)-2-methyl-1-[(4-methylphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888598
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-2-ethyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 70640721
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58889912
(Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate
CID 163823696
2-[8-[2-(3,4-dimethoxyphenyl)ethyl]-1-formyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetonitrile;N-methyl-1-phenylmethanamine;prop-2-enyl N-propylcarbamate
CID 143145748
prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956441
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887892
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887686
prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888785
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 88584412

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate?
The IUPAC name of prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate (CID 142955927) is prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate is C=CCOC(=O)NCCC[C@@H](C)N1C(=O)CN(CC#N)N(C(=O)NCc2ccccc2)C1CN(C=O)CC(C)c1ccccc1.
What is the InChIKey of prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate?
The InChIKey is GRFYKMHSAZLOKC-AXOQCKABSA-N. The full InChI is InChI=1S/C33H43N7O5/c1-4-20-45-33(44)35-18-11-12-27(3)39-30(23-37(25-41)22-26(2)29-15-9-6-10-16-29)40(38(19-17-34)24-31(39)42)32(43)36-21-28-13-7-5-8-14-28/h4-10,13-16,25-27,30H,1,11-12,18-24H2,2-3H3,(H,35,44)(H,36,43)/t26?,27-,30?/m1/s1.
What are the key properties of prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate?
prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate has a molecular weight of 617.75 g/mol, XLogP of 3.45, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(4R)-4-[2-(benzylcarbamoyl)-1-(cyanomethyl)-3-[[formyl(2-phenylpropyl)amino]methyl]-5-oxo-1,2,4-triazinan-4-yl]pentyl]carbamate is sourced from PubChem (CID 142955927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).