3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide

C39H49F2N7O8 — CID 123640107

About 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide

3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide (PubChem CID 123640107) has the molecular formula C39H49F2N7O8 and a molecular weight of 781.86 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide
• PubChem CID: 123640107
• Molecular Formula: C39H49F2N7O8
• Molecular Weight: 781.86 g/mol
• Exact Mass: 781.36
• IUPAC Name: 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide
• SMILES: CCc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N(C)C(C)C(=O)NC(C)C(=O)N3CCCC3C(=O)OC2C)cc1
• InChI: InChI=1S/C39H49F2N7O8/c1-6-24-11-13-28(14-12-24)43-39(55)44-29(19-25-17-26(40)20-27(41)18-25)34(50)45-32-23(4)56-38(54)31-10-8-16-48(31)35(51)21(2)42-33(49)22(3)46(5)36(52)30-9-7-15-47(30)37(32)53/h11-14,17-18,20-23,29-32H,6-10,15-16,19H2,1-5H3,(H,42,49)(H,45,50)(H2,43,44,55)
• InChIKey: QTTIGZNFGMIBGY-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide?

The IUPAC name of 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide (CID 123640107) is 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide.

What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide?

The canonical SMILES for 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide is CCc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N(C)C(C)C(=O)NC(C)C(=O)N3CCCC3C(=O)OC2C)cc1.

What is the InChIKey of 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide?

The InChIKey is QTTIGZNFGMIBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2N7O8/c1-6-24-11-13-28(14-12-24)43-39(55)44-29(19-25-17-26(40)20-27(41)18-25)34(50)45-32-23(4)56-38(54)31-10-8-16-48(31)35(51)21(2)42-33(49)22(3)46(5)36(52)30-9-7-15-47(30)37(32)53/h11-14,17-18,20-23,29-32H,6-10,15-16,19H2,1-5H3,(H,42,49)(H,45,50)(H2,43,44,55).

What are the key properties of 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide?

3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide has a molecular weight of 781.86 g/mol, XLogP of 2.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-(4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)propanamide is sourced from PubChem (CID 123640107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).