methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C38H42F2N8O4 — CID 130415065

About methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 130415065) has the molecular formula C38H42F2N8O4 and a molecular weight of 712.80 g/mol. Its IUPAC name is methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 130415065
• Molecular Formula: C38H42F2N8O4
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33
• IUPAC Name: methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(CN(CCC)C(=O)CNC)[nH]c5c4)ccc2-3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C38H42F2N8O4/c1-5-13-47(36(50)20-43-37(51)52-4)21-33-42-18-32(46-33)25-8-11-27-26-10-7-23(15-28(26)38(39,40)29(27)16-25)24-9-12-30-31(17-24)45-34(44-30)22-48(14-6-2)35(49)19-41-3/h7-12,15-18,41H,5-6,13-14,19-22H2,1-4H3,(H,42,46)(H,43,51)(H,44,45)
• InChIKey: NVOOJVCDDMKUIW-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 130415065) is methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(CN(CCC)C(=O)CNC)[nH]c5c4)ccc2-3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is NVOOJVCDDMKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N8O4/c1-5-13-47(36(50)20-43-37(51)52-4)21-33-42-18-32(46-33)25-8-11-27-26-10-7-23(15-28(26)38(39,40)29(27)16-25)24-9-12-30-31(17-24)45-34(44-30)22-48(14-6-2)35(49)19-41-3/h7-12,15-18,41H,5-6,13-14,19-22H2,1-4H3,(H,42,46)(H,43,51)(H,44,45).

What are the key properties of methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 712.80 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 130415065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).