3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide

C42H55F2N7O9 — CID 123416353

About 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide

3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide (PubChem CID 123416353) has the molecular formula C42H55F2N7O9 and a molecular weight of 839.94 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
• PubChem CID: 123416353
• Molecular Formula: C42H55F2N7O9
• Molecular Weight: 839.94 g/mol
• Exact Mass: 839.40
• IUPAC Name: 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
• SMILES: COc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CC(C)CC3COC2C)cc1OC
• InChI: InChI=1S/C42H55F2N7O9/c1-23-15-30-22-60-25(3)36(41(56)50-14-8-10-33(50)40(55)49-13-7-6-9-32(49)38(53)45-24(2)39(54)51(30)21-23)48-37(52)31(18-26-16-27(43)19-28(44)17-26)47-42(57)46-29-11-12-34(58-4)35(20-29)59-5/h11-12,16-17,19-20,23-25,30-33,36H,6-10,13-15,18,21-22H2,1-5H3,(H,45,53)(H,48,52)(H2,46,47,57)
• InChIKey: QXKXHYUAMZJYMC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 187.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.94
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

The IUPAC name of 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide (CID 123416353) is 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide.

What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

The canonical SMILES for 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide is COc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CC(C)CC3COC2C)cc1OC.

What is the InChIKey of 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

The InChIKey is QXKXHYUAMZJYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F2N7O9/c1-23-15-30-22-60-25(3)36(41(56)50-14-8-10-33(50)40(55)49-13-7-6-9-32(49)38(53)45-24(2)39(54)51(30)21-23)48-37(52)31(18-26-16-27(43)19-28(44)17-26)47-42(57)46-29-11-12-34(58-4)35(20-29)59-5/h11-12,16-17,19-20,23-25,30-33,36H,6-10,13-15,18,21-22H2,1-5H3,(H,45,53)(H,48,52)(H2,46,47,57).

What are the key properties of 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide has a molecular weight of 839.94 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide is sourced from PubChem (CID 123416353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).