[1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C37H48F3N7O7S — CID 155546002

About [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

[1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 155546002) has the molecular formula C37H48F3N7O7S and a molecular weight of 791.89 g/mol. Its IUPAC name is [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 155546002
• Molecular Formula: C37H48F3N7O7S
• Molecular Weight: 791.89 g/mol
• Exact Mass: 791.33
• IUPAC Name: [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(CCc2ccccc2)(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H47N7O5S.C2HF3O2/c1-23(2)22-28(41-34(46)47-35(16-15-25-10-5-4-6-11-25)17-20-42(21-18-35)24(3)43)31(45)39-27(13-9-19-38-33(36)37)30(44)32-40-26-12-7-8-14-29(26)48-32;3-2(4,5)1(6)7/h4-8,10-12,14,23,27-28H,9,13,15-22H2,1-3H3,(H,39,45)(H,41,46)(H4,36,37,38);(H,6,7)/t27-,28-;/m0./s1
• InChIKey: CCWTWFKASSNOGR-DHBRAOIWSA-N
• XLogP: 4.81
• TPSA: 219.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.89
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 155546002) is [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(CCc2ccccc2)(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is CCWTWFKASSNOGR-DHBRAOIWSA-N. The full InChI is InChI=1S/C35H47N7O5S.C2HF3O2/c1-23(2)22-28(41-34(46)47-35(16-15-25-10-5-4-6-11-25)17-20-42(21-18-35)24(3)43)31(45)39-27(13-9-19-38-33(36)37)30(44)32-40-26-12-7-8-14-29(26)48-32;3-2(4,5)1(6)7/h4-8,10-12,14,23,27-28H,9,13,15-22H2,1-3H3,(H,39,45)(H,41,46)(H4,36,37,38);(H,6,7)/t27-,28-;/m0./s1.

What are the key properties of [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

[1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 791.89 g/mol, XLogP of 4.81, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyl-4-(2-phenylethyl)piperidin-4-yl] N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155546002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).