2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid

C38H57FN8O7 — CID 175794070

About 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid

2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid (PubChem CID 175794070) has the molecular formula C38H57FN8O7 and a molecular weight of 756.92 g/mol. Its IUPAC name is 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid
• PubChem CID: 175794070
• Molecular Formula: C38H57FN8O7
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.43
• IUPAC Name: 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid
• SMILES: CC(C)[C@@H](CCCN(C)[C@@H](C)CC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C34H53FN8O3.C4H4O4/c1-22(2)28(10-9-14-40(8)25(7)16-30(36)44)42-19-34(20-42)13-15-41(18-34)31-32(39-38-21-37-31)46-29-12-11-26(35)17-27(29)33(45)43(23(3)4)24(5)6;5-3(6)1-2-4(7)8/h11-12,17,21-25,28H,9-10,13-16,18-20H2,1-8H3,(H2,36,44);1-2H,(H,5,6)(H,7,8)/b;2-1+/t25-,28+;/m0./s1
• InChIKey: VNBFGGCOVVGGLJ-ISHRDJPQSA-N
• XLogP: 4.29
• TPSA: 195.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid?

The IUPAC name of 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid (CID 175794070) is 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid.

What is the SMILES notation for 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid?

The canonical SMILES for 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid is CC(C)[C@@H](CCCN(C)[C@@H](C)CC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid?

The InChIKey is VNBFGGCOVVGGLJ-ISHRDJPQSA-N. The full InChI is InChI=1S/C34H53FN8O3.C4H4O4/c1-22(2)28(10-9-14-40(8)25(7)16-30(36)44)42-19-34(20-42)13-15-41(18-34)31-32(39-38-21-37-31)46-29-12-11-26(35)17-27(29)33(45)43(23(3)4)24(5)6;5-3(6)1-2-4(7)8/h11-12,17,21-25,28H,9-10,13-16,18-20H2,1-8H3,(H2,36,44);1-2H,(H,5,6)(H,7,8)/b;2-1+/t25-,28+;/m0./s1.

What are the key properties of 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid?

2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid has a molecular weight of 756.92 g/mol, XLogP of 4.29, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[(3R)-6-[[(2S)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 175794070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).