N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid

C32H38F3N7O8 — CID 171036737

About N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid

N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 171036737) has the molecular formula C32H38F3N7O8 and a molecular weight of 705.69 g/mol. Its IUPAC name is N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171036737
• Molecular Formula: C32H38F3N7O8
• Molecular Weight: 705.69 g/mol
• Exact Mass: 705.27
• IUPAC Name: N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(NC(=O)c3ccccc3)C(C)C)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H37N7O6.C2HF3O2/c1-17(2)26(37-27(40)19-8-5-4-6-9-19)29(42)34-16-24(38)36-22(10-7-13-33-30(31)32)28(41)35-20-11-12-21-18(3)14-25(39)43-23(21)15-20;3-2(4,5)1(6)7/h4-6,8-9,11-12,14-15,17,22,26H,7,10,13,16H2,1-3H3,(H,34,42)(H,35,41)(H,36,38)(H,37,40)(H4,31,32,33);(H,6,7)
• InChIKey: RRRSDFYIYCUYNC-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 248.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.69
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 171036737) is N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(NC(=O)c3ccccc3)C(C)C)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is RRRSDFYIYCUYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6.C2HF3O2/c1-17(2)26(37-27(40)19-8-5-4-6-9-19)29(42)34-16-24(38)36-22(10-7-13-33-30(31)32)28(41)35-20-11-12-21-18(3)14-25(39)43-23(21)15-20;3-2(4,5)1(6)7/h4-6,8-9,11-12,14-15,17,22,26H,7,10,13,16H2,1-3H3,(H,34,42)(H,35,41)(H,36,38)(H,37,40)(H4,31,32,33);(H,6,7).

What are the key properties of N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.69 g/mol, XLogP of 1.78, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171036737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).