tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C35H43N11O4 — CID 161084674

About tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 161084674) has the molecular formula C35H43N11O4 and a molecular weight of 681.80 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 161084674
• Molecular Formula: C35H43N11O4
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.35
• IUPAC Name: tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(C[C@H](Nc2nc(NCc3nccn3C)nc(Nc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C(=O)OC)cc1
• InChI: InChI=1S/C35H43N11O4/c1-35(2,3)50-34(48)46-18-16-45(17-19-46)23-25-8-7-9-27(20-25)39-32-41-31(38-22-29-37-14-15-44(29)5)42-33(43-32)40-28(30(47)49-6)21-24-10-12-26(36-4)13-11-24/h7-15,20,28H,16-19,21-23H2,1-3,5-6H3,(H3,38,39,40,41,42,43)/t28-/m0/s1
• InChIKey: UGIQXZJFMGTUSS-NDEPHWFRSA-N
• XLogP: 4.76
• TPSA: 156.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 161084674) is tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(C[C@H](Nc2nc(NCc3nccn3C)nc(Nc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)C(=O)OC)cc1.

What is the InChIKey of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is UGIQXZJFMGTUSS-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H43N11O4/c1-35(2,3)50-34(48)46-18-16-45(17-19-46)23-25-8-7-9-27(20-25)39-32-41-31(38-22-29-37-14-15-44(29)5)42-33(43-32)40-28(30(47)49-6)21-24-10-12-26(36-4)13-11-24/h7-15,20,28H,16-19,21-23H2,1-3,5-6H3,(H3,38,39,40,41,42,43)/t28-/m0/s1.

What are the key properties of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 681.80 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 161084674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).