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

C31H31N5O4 — CID 136802675

IUPACbenzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1N=C(c2ccccc2)NC(=O)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C31H31N5O4/c1-20(2)17-26(33-31(39)40-19-21-11-5-3-6-12-21)30(38)36-27(24-18-32-25-16-10-9-15-23(24)25)29(37)34-28(35-36)22-13-7-4-8-14-22/h3-16,18,20,26-27,32H,17,19H2,1-2H3,(H,33,39)(H,34,35,37)/t26-,27-/m0/s1
InChIKeyGXTUBJBCYWWZEL-SVBPBHIXSA-N
MW537.62 g/mol
LogP4.87
Rot. Bonds8

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

benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 136802675) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID136802675
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Namebenzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1N=C(c2ccccc2)NC(=O)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C31H31N5O4/c1-20(2)17-26(33-31(39)40-19-21-11-5-3-6-12-21)30(38)36-27(24-18-32-25-16-10-9-15-23(24)25)29(37)34-28(35-36)22-13-7-4-8-14-22/h3-16,18,20,26-27,32H,17,19H2,1-2H3,(H,33,39)(H,34,35,37)/t26-,27-/m0/s1
InChIKeyGXTUBJBCYWWZEL-SVBPBHIXSA-N
XLogP4.87
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 136802658
(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
CID 135737691
N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 136802663
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55941483
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 24660902
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium
CID 118272058
benzyl N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10066042
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 136802675) is benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1N=C(c2ccccc2)NC(=O)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GXTUBJBCYWWZEL-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20(2)17-26(33-31(39)40-19-21-11-5-3-6-12-21)30(38)36-27(24-18-32-25-16-10-9-15-23(24)25)29(37)34-28(35-36)22-13-7-4-8-14-22/h3-16,18,20,26-27,32H,17,19H2,1-2H3,(H,33,39)(H,34,35,37)/t26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 136802675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).