N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide

C38H52F2N8O8 — CID 144840283

About N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide

N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide (PubChem CID 144840283) has the molecular formula C38H52F2N8O8 and a molecular weight of 786.88 g/mol. Its IUPAC name is N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
• PubChem CID: 144840283
• Molecular Formula: C38H52F2N8O8
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.39
• IUPAC Name: N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide
• SMILES: C/N=C(/C=C\N(C=O)C1OC(CO)CC1(F)F)NC=O.[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)NC(C)CC(C)C)cc1
• InChI: InChI=1S/C27H37N5O4.C11H15F2N3O4/c1-7-30-27(36)25(29)32(24(28)21-13-20(16(4)5)22(33)14-23(21)34)19-10-8-18(9-11-19)26(35)31-17(6)12-15(2)3;1-14-9(15-6-18)2-3-16(7-19)10-11(12,13)4-8(5-17)20-10/h8-11,13-17,28-29,33-34H,7,12H2,1-6H3,(H,30,36)(H,31,35);2-3,6-8,10,17H,4-5H2,1H3,(H,14,15,18)/b28-24+,29-25+;3-2-
• InChIKey: OAEURSMSXXSTRI-RAVNUSTGSA-N
• XLogP: 3.81
• TPSA: 240.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?

The IUPAC name of N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide (CID 144840283) is N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide.

What is the SMILES notation for N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?

The canonical SMILES for N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide is C/N=C(/C=C\N(C=O)C1OC(CO)CC1(F)F)NC=O.[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)NC(C)CC(C)C)cc1.

What is the InChIKey of N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?

The InChIKey is OAEURSMSXXSTRI-RAVNUSTGSA-N. The full InChI is InChI=1S/C27H37N5O4.C11H15F2N3O4/c1-7-30-27(36)25(29)32(24(28)21-13-20(16(4)5)22(33)14-23(21)34)19-10-8-18(9-11-19)26(35)31-17(6)12-15(2)3;1-14-9(15-6-18)2-3-16(7-19)10-11(12,13)4-8(5-17)20-10/h8-11,13-17,28-29,33-34H,7,12H2,1-6H3,(H,30,36)(H,31,35);2-3,6-8,10,17H,4-5H2,1H3,(H,14,15,18)/b28-24+,29-25+;3-2-.

What are the key properties of N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide?

N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide has a molecular weight of 786.88 g/mol, XLogP of 3.81, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[C-[(Z)-2-[[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-formylamino]ethenyl]-N-methylcarbonimidoyl]formamide;4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]-N-(4-methylpentan-2-yl)benzamide is sourced from PubChem (CID 144840283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).