[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate

C32H35N7O7S — CID 59204610

IUPAC[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OS(N)(=O)=O)cc3)C(=O)N(Cc3cccc(C(N)=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C32H35N7O7S/c1-2-15-37-21-29(40)38-27(17-22-11-13-26(14-12-22)46-47(34,44)45)31(42)36(19-24-9-6-10-25(16-24)30(33)41)20-28(38)39(37)32(43)35-18-23-7-4-3-5-8-23/h2-14,16,27-28H,1,15,17-21H2,(H2,33,41)(H,35,43)(H2,34,44,45)/t27-,28-/m0/s1
InChIKeyOJPXKGPACDRFLS-NSOVKSMOSA-N
MW661.74 g/mol
LogP1.10
Rot. Bonds11

About [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate

[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate (PubChem CID 59204610) has the molecular formula C32H35N7O7S and a molecular weight of 661.74 g/mol. Its IUPAC name is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate
PubChem CID59204610
Molecular FormulaC32H35N7O7S
Molecular Weight661.74 g/mol
Exact Mass661.23
IUPAC Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OS(N)(=O)=O)cc3)C(=O)N(Cc3cccc(C(N)=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C32H35N7O7S/c1-2-15-37-21-29(40)38-27(17-22-11-13-26(14-12-22)46-47(34,44)45)31(42)36(19-24-9-6-10-25(16-24)30(33)41)20-28(38)39(37)32(43)35-18-23-7-4-3-5-8-23/h2-14,16,27-28H,1,15,17-21H2,(H2,33,41)(H,35,43)(H2,34,44,45)/t27-,28-/m0/s1
InChIKeyOJPXKGPACDRFLS-NSOVKSMOSA-N
XLogP1.10
TPSA188.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.74
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate with MolForge

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Related Compounds

N-benzyl-8-[[3-(hydroxycarbamoyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438426
disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
CID 143145941
(6S,9aS)-6-[(4-aminooxyphenyl)methyl]-N-benzyl-8-[(3-chloro-4-methoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204747
(6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89065627
(9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[[3-(thiophen-2-ylmethylcarbamoyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143793559
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567601
(6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204685
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89065629
3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide
CID 157288827
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 158592199
sodium [4-[[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate
CID 140570235
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfonylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204802

Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate?
The IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate (CID 59204610) is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate.
What is the SMILES notation for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate?
The canonical SMILES for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OS(N)(=O)=O)cc3)C(=O)N(Cc3cccc(C(N)=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate?
The InChIKey is OJPXKGPACDRFLS-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H35N7O7S/c1-2-15-37-21-29(40)38-27(17-22-11-13-26(14-12-22)46-47(34,44)45)31(42)36(19-24-9-6-10-25(16-24)30(33)41)20-28(38)39(37)32(43)35-18-23-7-4-3-5-8-23/h2-14,16,27-28H,1,15,17-21H2,(H2,33,41)(H,35,43)(H2,34,44,45)/t27-,28-/m0/s1.
What are the key properties of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate?
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate has a molecular weight of 661.74 g/mol, XLogP of 1.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate is sourced from PubChem (CID 59204610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).