tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C31H38N8O4 — CID 158313707

About tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 158313707) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
• PubChem CID: 158313707
• Molecular Formula: C31H38N8O4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.30
• IUPAC Name: tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
• SMILES: Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3nc(C(C)(C)C)co3)n2)cn1
• InChI: InChI=1S/C31H38N8O4/c1-30(2,3)25-17-42-27(36-25)24(40)13-19-10-11-39(29(41)43-31(4,5)6)15-21-12-20(8-9-23(19)21)26-32-18-33-28(37-26)35-22-14-34-38(7)16-22/h8-9,12,14,16-19H,10-11,13,15H2,1-7H3,(H,32,33,35,37)/t19-/m0/s1
• InChIKey: MJMMAOZLKNCLIR-IBGZPJMESA-N
• XLogP: 5.80
• TPSA: 141.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 158313707) is tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is Cn1cc(Nc2ncnc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC[C@H]4CC(=O)c3nc(C(C)(C)C)co3)n2)cn1.

What is the InChIKey of tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

The InChIKey is MJMMAOZLKNCLIR-IBGZPJMESA-N. The full InChI is InChI=1S/C31H38N8O4/c1-30(2,3)25-17-42-27(36-25)24(40)13-19-10-11-39(29(41)43-31(4,5)6)15-21-12-20(8-9-23(19)21)26-32-18-33-28(37-26)35-22-14-34-38(7)16-22/h8-9,12,14,16-19H,10-11,13,15H2,1-7H3,(H,32,33,35,37)/t19-/m0/s1.

What are the key properties of tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?

tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-(4-tert-butyl-1,3-oxazol-2-yl)-2-oxoethyl]-8-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 158313707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).