[2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C37H35F4N7O8 — CID 162615943

About [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

[2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 162615943) has the molecular formula C37H35F4N7O8 and a molecular weight of 781.72 g/mol. Its IUPAC name is [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• PubChem CID: 162615943
• Molecular Formula: C37H35F4N7O8
• Molecular Weight: 781.72 g/mol
• Exact Mass: 781.25
• IUPAC Name: [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• SMILES: Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCC(=O)NCCO
• InChI: InChI=1S/C37H35F4N7O8/c1-20-14-22(47-11-13-55-18-29(47)37(39,40)41)16-25(38)31(20)33(51)45-26(35(53)56-19-30(50)43-10-12-49)15-21-5-6-27(32-23(21)4-3-8-44-32)48-34(52)24-7-9-42-17-28(24)46(2)36(48)54/h3-9,14,16-17,26,29,49H,10-13,15,18-19H2,1-2H3,(H,43,50)(H,45,51)/t26-,29+/m0/s1
• InChIKey: YDUVGNMSNTUAJC-LITSAYRRSA-N
• XLogP: 1.84
• TPSA: 186.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.72
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The IUPAC name of [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 162615943) is [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

What is the SMILES notation for [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The canonical SMILES for [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCC(=O)NCCO.

What is the InChIKey of [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The InChIKey is YDUVGNMSNTUAJC-LITSAYRRSA-N. The full InChI is InChI=1S/C37H35F4N7O8/c1-20-14-22(47-11-13-55-18-29(47)37(39,40)41)16-25(38)31(20)33(51)45-26(35(53)56-19-30(50)43-10-12-49)15-21-5-6-27(32-23(21)4-3-8-44-32)48-34(52)24-7-9-42-17-28(24)46(2)36(48)54/h3-9,14,16-17,26,29,49H,10-13,15,18-19H2,1-2H3,(H,43,50)(H,45,51)/t26-,29+/m0/s1.

What are the key properties of [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

[2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 781.72 g/mol, XLogP of 1.84, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxyethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 162615943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).