[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate

C26H33N7O5 — CID 10029747

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC[C@@H]3C(N)=O)n12
InChIInChI=1S/C26H33N7O5/c1-26(2,28)24(35)29-19(16-37-14-17-8-4-3-5-9-17)23-31-30-21-12-6-10-18(33(21)23)15-38-25(36)32-13-7-11-20(32)22(27)34/h3-6,8-10,12,19-20H,7,11,13-16,28H2,1-2H3,(H2,27,34)(H,29,35)/t19-,20-/m1/s1
InChIKeyLELOGLAQGWFUMV-WOJBJXKFSA-N
MW523.59 g/mol
LogP1.43
Rot. Bonds10

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate (PubChem CID 10029747) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate
PubChem CID10029747
Molecular FormulaC26H33N7O5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC[C@@H]3C(N)=O)n12
InChIInChI=1S/C26H33N7O5/c1-26(2,28)24(35)29-19(16-37-14-17-8-4-3-5-9-17)23-31-30-21-12-6-10-18(33(21)23)15-38-25(36)32-13-7-11-20(32)22(27)34/h3-6,8-10,12,19-20H,7,11,13-16,28H2,1-2H3,(H2,27,34)(H,29,35)/t19-,20-/m1/s1
InChIKeyLELOGLAQGWFUMV-WOJBJXKFSA-N
XLogP1.43
TPSA167.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate (CID 10029747) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC[C@@H]3C(N)=O)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate?
The InChIKey is LELOGLAQGWFUMV-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-26(2,28)24(35)29-19(16-37-14-17-8-4-3-5-9-17)23-31-30-21-12-6-10-18(33(21)23)15-38-25(36)32-13-7-11-20(32)22(27)34/h3-6,8-10,12,19-20H,7,11,13-16,28H2,1-2H3,(H2,27,34)(H,29,35)/t19-,20-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10029747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).