N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide

C39H50F2N8O8 — CID 123296386

About N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide

N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide (PubChem CID 123296386) has the molecular formula C39H50F2N8O8 and a molecular weight of 796.87 g/mol. Its IUPAC name is N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
• PubChem CID: 123296386
• Molecular Formula: C39H50F2N8O8
• Molecular Weight: 796.87 g/mol
• Exact Mass: 796.37
• IUPAC Name: N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
• SMILES: Cc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N(C)C(CN)C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)cc1
• InChI: InChI=1S/C39H50F2N8O8/c1-20-8-10-27(11-9-20)44-39(56)45-28(16-24-14-25(40)17-26(41)15-24)33(50)46-32-23(4)57-38(55)30-13-21(2)19-49(30)35(52)22(3)43-34(51)31(18-42)47(5)36(53)29-7-6-12-48(29)37(32)54/h8-11,14-15,17,21-23,28-32H,6-7,12-13,16,18-19,42H2,1-5H3,(H,43,51)(H,46,50)(H2,44,45,56)
• InChIKey: ZRGMTISNDNEOFZ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 212.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.87
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The IUPAC name of N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide (CID 123296386) is N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide.

What is the SMILES notation for N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The canonical SMILES for N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide is Cc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N(C)C(CN)C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)cc1.

What is the InChIKey of N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The InChIKey is ZRGMTISNDNEOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F2N8O8/c1-20-8-10-27(11-9-20)44-39(56)45-28(16-24-14-25(40)17-26(41)15-24)33(50)46-32-23(4)57-38(55)30-13-21(2)19-49(30)35(52)22(3)43-34(51)31(18-42)47(5)36(53)29-7-6-12-48(29)37(32)54/h8-11,14-15,17,21-23,28-32H,6-7,12-13,16,18-19,42H2,1-5H3,(H,43,51)(H,46,50)(H2,44,45,56).

What are the key properties of N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide has a molecular weight of 796.87 g/mol, XLogP of 0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[16-(aminomethyl)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 123296386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).