[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

C32H39N5O4 — CID 162052064

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane (PubChem CID 162052064) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
• PubChem CID: 162052064
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
• SMILES: C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)N3CCc4ccccc4C3)n12
• InChI: InChI=1S/C31H35N5O4.CH4/c1-31(2,32)29(37)34-27(21-39-19-22-9-4-3-5-10-22)28-33-17-25-13-8-14-26(36(25)28)20-40-30(38)35-16-15-23-11-6-7-12-24(23)18-35;/h3-14,17,27H,15-16,18-21,32H2,1-2H3,(H,34,37);1H4/t27-;/m1./s1
• InChIKey: YYRFDWJQOKCTRQ-HZPIKELBSA-N
• XLogP: 4.78
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane (CID 162052064) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1ncc2cccc(COC(=O)N3CCc4ccccc4C3)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The InChIKey is YYRFDWJQOKCTRQ-HZPIKELBSA-N. The full InChI is InChI=1S/C31H35N5O4.CH4/c1-31(2,32)29(37)34-27(21-39-19-22-9-4-3-5-10-22)28-33-17-25-13-8-14-26(36(25)28)20-40-30(38)35-16-15-23-11-6-7-12-24(23)18-35;/h3-14,17,27H,15-16,18-21,32H2,1-2H3,(H,34,37);1H4/t27-;/m1./s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane has a molecular weight of 557.70 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane is sourced from PubChem (CID 162052064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).