(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide

C33H38N8O4 — CID 146969209

IUPAC(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide
SMILESC=CCN1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)NCc2ccc3nn(C)nc3c2)[C@H](CC)N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H38N8O4/c1-4-17-39-22-31(43)40(30(5-2)41(39)33(45)35-20-24-9-7-6-8-10-24)29(19-23-11-14-26(42)15-12-23)32(44)34-21-25-13-16-27-28(18-25)37-38(3)36-27/h4,6-16,18,29-30,42H,1,5,17,19-22H2,2-3H3,(H,34,44)(H,35,45)/t29-,30-/m0/s1
InChIKeyAMCCLNDYHSMTPC-KYJUHHDHSA-N
MW610.72 g/mol
LogP3.09
Rot. Bonds11

About (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide

(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide (PubChem CID 146969209) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide
PubChem CID146969209
Molecular FormulaC33H38N8O4
Molecular Weight610.72 g/mol
Exact Mass610.30
IUPAC Name(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide
SMILESC=CCN1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)NCc2ccc3nn(C)nc3c2)[C@H](CC)N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H38N8O4/c1-4-17-39-22-31(43)40(30(5-2)41(39)33(45)35-20-24-9-7-6-8-10-24)29(19-23-11-14-26(42)15-12-23)32(44)34-21-25-13-16-27-28(18-25)37-38(3)36-27/h4,6-16,18,29-30,42H,1,5,17,19-22H2,2-3H3,(H,34,44)(H,35,45)/t29-,30-/m0/s1
InChIKeyAMCCLNDYHSMTPC-KYJUHHDHSA-N
XLogP3.09
TPSA135.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide 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

(6S,9aS)-N-benzyl-8-[(1,3-dimethyl-2-oxobenzimidazol-4-yl)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 59567832
(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 126496450
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438582
(3E)-N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[methyl(quinolin-8-ylmethyl)amino]methylidene]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide
CID 143144956
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
(3S)-N-benzyl-4-[3-(4-hydroxyphenyl)-1-[methyl(4-phenylbutyl)amino]-1-oxopropan-2-yl]-1,3-dimethyl-5-oxo-1,2,4-triazinane-2-carboxamide
CID 143145528
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59471530
(6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-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 59204614
(6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145109
(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-[(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
N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
CID 88895949

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide?
The IUPAC name of (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide (CID 146969209) is (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide?
The canonical SMILES for (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide is C=CCN1CC(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)NCc2ccc3nn(C)nc3c2)[C@H](CC)N1C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide?
The InChIKey is AMCCLNDYHSMTPC-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-4-17-39-22-31(43)40(30(5-2)41(39)33(45)35-20-24-9-7-6-8-10-24)29(19-23-11-14-26(42)15-12-23)32(44)34-21-25-13-16-27-28(18-25)37-38(3)36-27/h4,6-16,18,29-30,42H,1,5,17,19-22H2,2-3H3,(H,34,44)(H,35,45)/t29-,30-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide?
(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide is sourced from PubChem (CID 146969209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).