2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride

C39H48Br2ClN9O6 — CID 158084594

About 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride

2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride (PubChem CID 158084594) has the molecular formula C39H48Br2ClN9O6 and a molecular weight of 934.13 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride
• PubChem CID: 158084594
• Molecular Formula: C39H48Br2ClN9O6
• Molecular Weight: 934.13 g/mol
• Exact Mass: 931.18
• IUPAC Name: 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NNc1ccc(Br)cn1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Br)cn12.Cl
• InChI: InChI=1S/C20H25BrN4O4.C19H22BrN5O2.ClH/c1-20(2,3)29-19(27)23-16(13-28-12-14-7-5-4-6-8-14)18(26)25-24-17-10-9-15(21)11-22-17;1-19(2,21)18(26)22-15(12-27-11-13-6-4-3-5-7-13)17-24-23-16-9-8-14(20)10-25(16)17;/h4-11,16H,12-13H2,1-3H3,(H,22,24)(H,23,27)(H,25,26);3-10,15H,11-12,21H2,1-2H3,(H,22,26);1H/t16-;15-;/m11./s1
• InChIKey: XCBQNWCLXXETTQ-UKYNRDOCSA-N
• XLogP: 6.42
• TPSA: 196.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.13
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride?

The IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride (CID 158084594) is 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride?

The canonical SMILES for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NNc1ccc(Br)cn1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Br)cn12.Cl.

What is the InChIKey of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride?

The InChIKey is XCBQNWCLXXETTQ-UKYNRDOCSA-N. The full InChI is InChI=1S/C20H25BrN4O4.C19H22BrN5O2.ClH/c1-20(2,3)29-19(27)23-16(13-28-12-14-7-5-4-6-8-14)18(26)25-24-17-10-9-15(21)11-22-17;1-19(2,21)18(26)22-15(12-27-11-13-6-4-3-5-7-13)17-24-23-16-9-8-14(20)10-25(16)17;/h4-11,16H,12-13H2,1-3H3,(H,22,24)(H,23,27)(H,25,26);3-10,15H,11-12,21H2,1-2H3,(H,22,26);1H/t16-;15-;/m11./s1.

What are the key properties of 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride?

2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride has a molecular weight of 934.13 g/mol, XLogP of 6.42, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(2R)-1-[2-(5-bromo-2-pyridinyl)hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 158084594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).