3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide

C27H35N7O3 — CID 168970643

About 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide

3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide (PubChem CID 168970643) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide
• PubChem CID: 168970643
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide
• SMILES: CCCc1nc(Nc2cccc([C@@H](C)CNC(=O)CN(C)C(=O)/C=C/CC#N)c2)c(C(N)=O)nc1CC
• InChI: InChI=1S/C27H35N7O3/c1-5-10-22-21(6-2)32-25(26(29)37)27(33-22)31-20-12-9-11-19(15-20)18(3)16-30-23(35)17-34(4)24(36)13-7-8-14-28/h7,9,11-13,15,18H,5-6,8,10,16-17H2,1-4H3,(H2,29,37)(H,30,35)(H,31,33)/b13-7+/t18-/m0/s1
• InChIKey: JCJATCSIQSFJIV-UTGRISEESA-N
• XLogP: 2.98
• TPSA: 154.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide (CID 168970643) is 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide is CCCc1nc(Nc2cccc([C@@H](C)CNC(=O)CN(C)C(=O)/C=C/CC#N)c2)c(C(N)=O)nc1CC.

What is the InChIKey of 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide?

The InChIKey is JCJATCSIQSFJIV-UTGRISEESA-N. The full InChI is InChI=1S/C27H35N7O3/c1-5-10-22-21(6-2)32-25(26(29)37)27(33-22)31-20-12-9-11-19(15-20)18(3)16-30-23(35)17-34(4)24(36)13-7-8-14-28/h7,9,11-13,15,18H,5-6,8,10,16-17H2,1-4H3,(H2,29,37)(H,30,35)(H,31,33)/b13-7+/t18-/m0/s1.

What are the key properties of 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide?

3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R)-1-[[2-[[(E)-4-cyanobut-2-enoyl]-methylamino]acetyl]amino]propan-2-yl]anilino]-6-ethyl-5-propylpyrazine-2-carboxamide is sourced from PubChem (CID 168970643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).