N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide

C31H31N5O3 — CID 136802682

IUPACN-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide
SMILESCc1[nH]c2ccccc2c1[C@H]1C(=O)NC(c2ccccc2)=NN1C(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C31H31N5O3/c1-19(2)18-25(33-29(37)22-14-8-5-9-15-22)31(39)36-27(26-20(3)32-24-17-11-10-16-23(24)26)30(38)34-28(35-36)21-12-6-4-7-13-21/h4-17,19,25,27,32H,18H2,1-3H3,(H,33,37)(H,34,35,38)/t25-,27+/m1/s1
InChIKeyFJODKQWHEZYAFZ-VPUSJEBWSA-N
MW521.62 g/mol
LogP4.68
Rot. Bonds7

About N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide

N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 136802682) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide
PubChem CID136802682
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC NameN-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide
SMILESCc1[nH]c2ccccc2c1[C@H]1C(=O)NC(c2ccccc2)=NN1C(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C31H31N5O3/c1-19(2)18-25(33-29(37)22-14-8-5-9-15-22)31(39)36-27(26-20(3)32-24-17-11-10-16-23(24)26)30(38)34-28(35-36)21-12-6-4-7-13-21/h4-17,19,25,27,32H,18H2,1-3H3,(H,33,37)(H,34,35,38)/t25-,27+/m1/s1
InChIKeyFJODKQWHEZYAFZ-VPUSJEBWSA-N
XLogP4.68
TPSA106.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-benzamido-4-methylpentanoate
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide (CID 136802682) is N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide is Cc1[nH]c2ccccc2c1[C@H]1C(=O)NC(c2ccccc2)=NN1C(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide?
The InChIKey is FJODKQWHEZYAFZ-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-19(2)18-25(33-29(37)22-14-8-5-9-15-22)31(39)36-27(26-20(3)32-24-17-11-10-16-23(24)26)30(38)34-28(35-36)21-12-6-4-7-13-21/h4-17,19,25,27,32H,18H2,1-3H3,(H,33,37)(H,34,35,38)/t25-,27+/m1/s1.
What are the key properties of N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide?
N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 521.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 136802682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).