methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H43F2N7O3 — CID 129108253

About methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129108253) has the molecular formula C38H43F2N7O3 and a molecular weight of 683.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129108253
• Molecular Formula: C38H43F2N7O3
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.34
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(CCCCN)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C
• InChI: InChI=1S/C38H43F2N7O3/c1-20(2)33(46-36(48)34(21(3)4)47-37(49)50-5)35-42-19-31(45-35)24-10-13-26-25-12-9-22(16-27(25)38(39,40)28(26)17-24)23-11-14-29-30(18-23)44-32(43-29)8-6-7-15-41/h9-14,16-21,33-34H,6-8,15,41H2,1-5H3,(H,42,45)(H,43,44)(H,46,48)(H,47,49)/t33-,34-/m0/s1
• InChIKey: PKEUARMQVPYRFV-HEVIKAOCSA-N
• XLogP: 7.22
• TPSA: 150.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129108253) is methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(CCCCN)[nH]c5c4)ccc2-3)[nH]1)C(C)C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PKEUARMQVPYRFV-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H43F2N7O3/c1-20(2)33(46-36(48)34(21(3)4)47-37(49)50-5)35-42-19-31(45-35)24-10-13-26-25-12-9-22(16-27(25)38(39,40)28(26)17-24)23-11-14-29-30(18-23)44-32(43-29)8-6-7-15-41/h9-14,16-21,33-34H,6-8,15,41H2,1-5H3,(H,42,45)(H,43,44)(H,46,48)(H,47,49)/t33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 683.80 g/mol, XLogP of 7.22, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129108253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).