propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate

C44H53FN4O9 — CID 146301097

About propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate

propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate (PubChem CID 146301097) has the molecular formula C44H53FN4O9 and a molecular weight of 800.92 g/mol. Its IUPAC name is propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate
• PubChem CID: 146301097
• Molecular Formula: C44H53FN4O9
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.38
• IUPAC Name: propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate
• SMILES: COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CO)C(=O)OC(C)C)cn4)c3C)c2C)ccc1CNC(CO)C(=O)OC(C)C
• InChI: InChI=1S/C44H53FN4O9/c1-25(2)57-43(53)38(23-50)47-20-31-16-15-30(18-40(31)55-7)35(45)17-29-11-9-12-33(27(29)5)34-13-10-14-36(28(34)6)49-42(52)37-19-41(56-8)32(21-46-37)22-48-39(24-51)44(54)58-26(3)4/h9-19,21,25-26,38-39,47-48,50-51H,20,22-24H2,1-8H3,(H,49,52)/b35-17-/t38?,39-/m1/s1
• InChIKey: XIVDBBRGCLALJX-STOIVKJRSA-N
• XLogP: 5.91
• TPSA: 177.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate?

The IUPAC name of propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate (CID 146301097) is propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate.

What is the SMILES notation for propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate?

The canonical SMILES for propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate is COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H](CO)C(=O)OC(C)C)cn4)c3C)c2C)ccc1CNC(CO)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate?

The InChIKey is XIVDBBRGCLALJX-STOIVKJRSA-N. The full InChI is InChI=1S/C44H53FN4O9/c1-25(2)57-43(53)38(23-50)47-20-31-16-15-30(18-40(31)55-7)35(45)17-29-11-9-12-33(27(29)5)34-13-10-14-36(28(34)6)49-42(52)37-19-41(56-8)32(21-46-37)22-48-39(24-51)44(54)58-26(3)4/h9-19,21,25-26,38-39,47-48,50-51H,20,22-24H2,1-8H3,(H,49,52)/b35-17-/t38?,39-/m1/s1.

What are the key properties of propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate?

propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate has a molecular weight of 800.92 g/mol, XLogP of 5.91, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 146301097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).