2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide

C39H36F4N4O6 — CID 134344972

About 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide

2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide (PubChem CID 134344972) has the molecular formula C39H36F4N4O6 and a molecular weight of 732.73 g/mol. Its IUPAC name is 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide
• PubChem CID: 134344972
• Molecular Formula: C39H36F4N4O6
• Molecular Weight: 732.73 g/mol
• Exact Mass: 732.26
• IUPAC Name: 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide
• SMILES: C=CCN(C(=O)CNC(=O)c1c(F)ccc(F)c1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C39H36F4N4O6/c1-5-17-46(27-7-11-29(52-3)12-8-27)34(48)23-44-37(49)35-31(42)15-16-32(43)36(35)38(50)45-33(21-24-19-25(40)22-26(41)20-24)39(51)47(18-6-2)28-9-13-30(53-4)14-10-28/h5-16,19-20,22,33H,1-2,17-18,21,23H2,3-4H3,(H,44,49)(H,45,50)/t33-/m0/s1
• InChIKey: BNGWOYMBGZJOQF-XIFFEERXSA-N
• XLogP: 5.77
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide?

The IUPAC name of 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide (CID 134344972) is 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide?

The canonical SMILES for 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide is C=CCN(C(=O)CNC(=O)c1c(F)ccc(F)c1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CC=C)c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide?

The InChIKey is BNGWOYMBGZJOQF-XIFFEERXSA-N. The full InChI is InChI=1S/C39H36F4N4O6/c1-5-17-46(27-7-11-29(52-3)12-8-27)34(48)23-44-37(49)35-31(42)15-16-32(43)36(35)38(50)45-33(21-24-19-25(40)22-26(41)20-24)39(51)47(18-6-2)28-9-13-30(53-4)14-10-28/h5-16,19-20,22,33H,1-2,17-18,21,23H2,3-4H3,(H,44,49)(H,45,50)/t33-/m0/s1.

What are the key properties of 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide?

2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide has a molecular weight of 732.73 g/mol, XLogP of 5.77, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-prop-2-enylanilino)-1-oxopropan-2-yl]-3,6-difluoro-1-N-[2-(4-methoxy-N-prop-2-enylanilino)-2-oxoethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 134344972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).