tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate

C23H27N5O4 — CID 46904016

IUPACtert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate
SMILESC[C@@H]1Cn2cnc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)c2C(=O)N1
InChIInChI=1S/C23H27N5O4/c1-13-11-28-12-25-18(19(28)21(30)26-13)20(29)27-17(22(31)32-23(2,3)4)9-14-10-24-16-8-6-5-7-15(14)16/h5-8,10,12-13,17,24H,9,11H2,1-4H3,(H,26,30)(H,27,29)/t13-,17+/m1/s1
InChIKeyAKUXJAAHHLLBKJ-DYVFJYSZSA-N
MW437.50 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate

tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate (PubChem CID 46904016) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate
PubChem CID46904016
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nametert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate
SMILESC[C@@H]1Cn2cnc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)c2C(=O)N1
InChIInChI=1S/C23H27N5O4/c1-13-11-28-12-25-18(19(28)21(30)26-13)20(29)27-17(22(31)32-23(2,3)4)9-14-10-24-16-8-6-5-7-15(14)16/h5-8,10,12-13,17,24H,9,11H2,1-4H3,(H,26,30)(H,27,29)/t13-,17+/m1/s1
InChIKeyAKUXJAAHHLLBKJ-DYVFJYSZSA-N
XLogP2.18
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate (CID 46904016) is tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate is C[C@@H]1Cn2cnc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)c2C(=O)N1.
What is the InChIKey of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate?
The InChIKey is AKUXJAAHHLLBKJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-13-11-28-12-25-18(19(28)21(30)26-13)20(29)27-17(22(31)32-23(2,3)4)9-14-10-24-16-8-6-5-7-15(14)16/h5-8,10,12-13,17,24H,9,11H2,1-4H3,(H,26,30)(H,27,29)/t13-,17+/m1/s1.
What are the key properties of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate?
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate has a molecular weight of 437.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(6R)-6-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 46904016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).