(2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid

C38H37FN12O4 — CID 159970548

About (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid

(2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid (PubChem CID 159970548) has the molecular formula C38H37FN12O4 and a molecular weight of 744.79 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid
• PubChem CID: 159970548
• Molecular Formula: C38H37FN12O4
• Molecular Weight: 744.79 g/mol
• Exact Mass: 744.30
• IUPAC Name: (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid
• SMILES: [C-]#[N+]c1ccc(C[C@H](Nc2nc(NCC3=Nc4cc(F)ccc4C3)nc(Nc3cccc(CN(CC)CCNC(=O)c4ncc[nH]c4=O)c3)n2)C(=O)O)cc1
• InChI: InChI=1S/C38H37FN12O4/c1-3-51(16-15-43-34(53)32-33(52)42-14-13-41-32)22-24-5-4-6-28(17-24)46-37-48-36(44-21-29-19-25-9-10-26(39)20-30(25)45-29)49-38(50-37)47-31(35(54)55)18-23-7-11-27(40-2)12-8-23/h4-14,17,20,31H,3,15-16,18-19,21-22H2,1H3,(H,42,52)(H,43,53)(H,54,55)(H3,44,46,47,48,49,50)/t31-/m0/s1
• InChIKey: OEMKWPKAYQPMLZ-HKBQPEDESA-N
• XLogP: 4.49
• TPSA: 206.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.79
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid (CID 159970548) is (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid is [C-]#[N+]c1ccc(C[C@H](Nc2nc(NCC3=Nc4cc(F)ccc4C3)nc(Nc3cccc(CN(CC)CCNC(=O)c4ncc[nH]c4=O)c3)n2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid?

The InChIKey is OEMKWPKAYQPMLZ-HKBQPEDESA-N. The full InChI is InChI=1S/C38H37FN12O4/c1-3-51(16-15-43-34(53)32-33(52)42-14-13-41-32)22-24-5-4-6-28(17-24)46-37-48-36(44-21-29-19-25-9-10-26(39)20-30(25)45-29)49-38(50-37)47-31(35(54)55)18-23-7-11-27(40-2)12-8-23/h4-14,17,20,31H,3,15-16,18-19,21-22H2,1H3,(H,42,52)(H,43,53)(H,54,55)(H3,44,46,47,48,49,50)/t31-/m0/s1.

What are the key properties of (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid?

(2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid has a molecular weight of 744.79 g/mol, XLogP of 4.49, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[3-[[ethyl-[2-[(2-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]amino]methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoic acid is sourced from PubChem (CID 159970548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).