2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide

C25H30N6O3 — CID 58783634

IUPAC2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C25H30N6O3/c1-25(2,26)24(33)27-20(17-34-16-18-9-5-3-6-10-18)22-29-28-21-15-30(13-14-31(21)22)23(32)19-11-7-4-8-12-19/h3-12,20H,13-17,26H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKeyDLUTWUZBRFJSJB-HXUWFJFHSA-N
MW462.55 g/mol
LogP2.05
Rot. Bonds8

About 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide

2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (PubChem CID 58783634) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
PubChem CID58783634
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C25H30N6O3/c1-25(2,26)24(33)27-20(17-34-16-18-9-5-3-6-10-18)22-29-28-21-15-30(13-14-31(21)22)23(32)19-11-7-4-8-12-19/h3-12,20H,13-17,26H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKeyDLUTWUZBRFJSJB-HXUWFJFHSA-N
XLogP2.05
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide (CID 58783634) is 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
The InChIKey is DLUTWUZBRFJSJB-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-25(2,26)24(33)27-20(17-34-16-18-9-5-3-6-10-18)22-29-28-21-15-30(13-14-31(21)22)23(32)19-11-7-4-8-12-19/h3-12,20H,13-17,26H2,1-2H3,(H,27,33)/t20-/m1/s1.
What are the key properties of 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide?
2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide has a molecular weight of 462.55 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide is sourced from PubChem (CID 58783634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).