(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid

C34H47F3N6O8S — CID 162656026

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 162656026) has the molecular formula C34H47F3N6O8S and a molecular weight of 756.85 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162656026
• Molecular Formula: C34H47F3N6O8S
• Molecular Weight: 756.85 g/mol
• Exact Mass: 756.31
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H46N6O6S.C2HF3O2/c1-22-10-12-25(45(41,42)38-16-14-37(2)15-17-38)21-26(22)34-31(40)27(18-23-8-6-5-7-9-23)35-32(33)36-30(39)20-24-11-13-28(43-3)29(19-24)44-4;3-2(4,5)1(6)7/h10-13,19,21,23,27H,5-9,14-18,20H2,1-4H3,(H,34,40)(H3,33,35,36,39);(H,6,7)/t27-;/m1./s1
• InChIKey: YJJBPYJOVYTRIF-HZPIKELBSA-N
• XLogP: 3.53
• TPSA: 192.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.85
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid (CID 162656026) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is YJJBPYJOVYTRIF-HZPIKELBSA-N. The full InChI is InChI=1S/C32H46N6O6S.C2HF3O2/c1-22-10-12-25(45(41,42)38-16-14-37(2)15-17-38)21-26(22)34-31(40)27(18-23-8-6-5-7-9-23)35-32(33)36-30(39)20-24-11-13-28(43-3)29(19-24)44-4;3-2(4,5)1(6)7/h10-13,19,21,23,27H,5-9,14-18,20H2,1-4H3,(H,34,40)(H3,33,35,36,39);(H,6,7)/t27-;/m1./s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 756.85 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162656026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).