(2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C27H33N7O5 — CID 58784133

IUPAC(2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1C(N)=O)C2
InChIInChI=1S/C27H33N7O5/c1-27(2,29)25(36)30-21(17-38-15-18-8-4-3-5-9-18)24-32-31-22-14-33(12-13-34(22)24)26(37)39-16-19-10-6-7-11-20(19)23(28)35/h3-11,21H,12-17,29H2,1-2H3,(H2,28,35)(H,30,36)/t21-/m1/s1
InChIKeyUUIBUBKIKHLJFM-OAQYLSRUSA-N
MW535.61 g/mol
LogP1.64
Rot. Bonds10

About (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

(2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 58784133) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name(2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID58784133
Molecular FormulaC27H33N7O5
Molecular Weight535.61 g/mol
Exact Mass535.25
IUPAC Name(2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1C(N)=O)C2
InChIInChI=1S/C27H33N7O5/c1-27(2,29)25(36)30-21(17-38-15-18-8-4-3-5-9-18)24-32-31-22-14-33(12-13-34(22)24)26(37)39-16-19-10-6-7-11-20(19)23(28)35/h3-11,21H,12-17,29H2,1-2H3,(H2,28,35)(H,30,36)/t21-/m1/s1
InChIKeyUUIBUBKIKHLJFM-OAQYLSRUSA-N
XLogP1.64
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 58784133) is (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n1CCN(C(=O)OCc1ccccc1C(N)=O)C2.
What is the InChIKey of (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is UUIBUBKIKHLJFM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-27(2,29)25(36)30-21(17-38-15-18-8-4-3-5-9-18)24-32-31-22-14-33(12-13-34(22)24)26(37)39-16-19-10-6-7-11-20(19)23(28)35/h3-11,21H,12-17,29H2,1-2H3,(H2,28,35)(H,30,36)/t21-/m1/s1.
What are the key properties of (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
(2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl)methyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 58784133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).