3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide

C40H49F2N7O8 — CID 123682065

About 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide

3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide (PubChem CID 123682065) has the molecular formula C40H49F2N7O8 and a molecular weight of 793.87 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide
• PubChem CID: 123682065
• Molecular Formula: C40H49F2N7O8
• Molecular Weight: 793.87 g/mol
• Exact Mass: 793.36
• IUPAC Name: 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide
• SMILES: Cc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CCCC3C(=O)OC2C)cc1
• InChI: InChI=1S/C40H49F2N7O8/c1-22-11-13-28(14-12-22)44-40(56)45-29(20-25-18-26(41)21-27(42)19-25)34(50)46-33-24(3)57-39(55)32-10-7-17-49(32)36(52)23(2)43-35(51)30-8-4-5-15-47(30)37(53)31-9-6-16-48(31)38(33)54/h11-14,18-19,21,23-24,29-33H,4-10,15-17,20H2,1-3H3,(H,43,51)(H,46,50)(H2,44,45,56)
• InChIKey: MAPYBOUJIWXHDJ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.87
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The IUPAC name of 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide (CID 123682065) is 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide.

What is the SMILES notation for 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The canonical SMILES for 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide is Cc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CCCC3C(=O)OC2C)cc1.

What is the InChIKey of 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The InChIKey is MAPYBOUJIWXHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2N7O8/c1-22-11-13-28(14-12-22)44-40(56)45-29(20-25-18-26(41)21-27(42)19-25)34(50)46-33-24(3)57-39(55)32-10-7-17-49(32)36(52)23(2)43-35(51)30-8-4-5-15-47(30)37(53)31-9-6-16-48(31)38(33)54/h11-14,18-19,21,23-24,29-33H,4-10,15-17,20H2,1-3H3,(H,43,51)(H,46,50)(H2,44,45,56).

What are the key properties of 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide has a molecular weight of 793.87 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-N-(10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)-2-[(4-methylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 123682065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).