[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate

C59H73N11O9 — CID 91010016

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate (PubChem CID 91010016) has the molecular formula C59H73N11O9 and a molecular weight of 1080.30 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
• PubChem CID: 91010016
• Molecular Formula: C59H73N11O9
• Molecular Weight: 1080.30 g/mol
• Exact Mass: 1079.56
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate
• SMILES: CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3-c3ccccc3)NC(=O)C(C)(C)N)n12.C[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)C)c1nnc2cccc(COC(=O)N3CCCCC3)n12
• InChI: InChI=1S/C31H36N6O5.C28H37N5O4/c1-21(38)17-36(4)30(40)42-19-24-14-10-16-27-34-35-28(37(24)27)26(33-29(39)31(2,3)32)20-41-18-23-13-8-9-15-25(23)22-11-6-5-7-12-22;1-20(36-18-21-12-7-5-8-13-21)24(29-26(34)28(2,3)4)25-31-30-23-15-11-14-22(33(23)25)19-37-27(35)32-16-9-6-10-17-32/h5-16,26H,17-20,32H2,1-4H3,(H,33,39);5,7-8,11-15,20,24H,6,9-10,16-19H2,1-4H3,(H,29,34)/t26-;20-,24-/m11/s1
• InChIKey: GHBLCYIOLOCPBW-IIJFURTISA-N
• XLogP: 8.33
• TPSA: 239.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.30
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate (CID 91010016) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate is CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3-c3ccccc3)NC(=O)C(C)(C)N)n12.C[C@@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)C)c1nnc2cccc(COC(=O)N3CCCCC3)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

The InChIKey is GHBLCYIOLOCPBW-IIJFURTISA-N. The full InChI is InChI=1S/C31H36N6O5.C28H37N5O4/c1-21(38)17-36(4)30(40)42-19-24-14-10-16-27-34-35-28(37(24)27)26(33-29(39)31(2,3)32)20-41-18-23-13-8-9-15-25(23)22-11-6-5-7-12-22;1-20(36-18-21-12-7-5-8-13-21)24(29-26(34)28(2,3)4)25-31-30-23-15-11-14-22(33(23)25)19-37-27(35)32-16-9-6-10-17-32/h5-16,26H,17-20,32H2,1-4H3,(H,33,39);5,7-8,11-15,20,24H,6,9-10,16-19H2,1-4H3,(H,29,34)/t26-;20-,24-/m11/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate has a molecular weight of 1080.30 g/mol, XLogP of 8.33, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-phenylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate;[3-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 91010016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).