N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C27H31F3N8O3S — CID 86656984

About N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 86656984) has the molecular formula C27H31F3N8O3S and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 86656984
• Molecular Formula: C27H31F3N8O3S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.22
• IUPAC Name: N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: CN(C)C(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C27H31F3N8O3S/c1-37(2)24(41)18(6-4-5-11-31)33-22(39)14-32-23(40)15-7-10-20-19(12-15)34-25(38(20)3)36-26-35-17-9-8-16(27(28,29)30)13-21(17)42-26/h7-10,12-13,18H,4-6,11,14,31H2,1-3H3,(H,32,40)(H,33,39)(H,34,35,36)/t18-/m0/s1
• InChIKey: SUNHMSYOMJIHDD-SFHVURJKSA-N
• XLogP: 3.38
• TPSA: 147.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 86656984) is N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CN(C)C(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C.

What is the InChIKey of N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is SUNHMSYOMJIHDD-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F3N8O3S/c1-37(2)24(41)18(6-4-5-11-31)33-22(39)14-32-23(40)15-7-10-20-19(12-15)34-25(38(20)3)36-26-35-17-9-8-16(27(28,29)30)13-21(17)42-26/h7-10,12-13,18H,4-6,11,14,31H2,1-3H3,(H,32,40)(H,33,39)(H,34,35,36)/t18-/m0/s1.

What are the key properties of N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 86656984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).