benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C24H29F3N6O6 — CID 110189158

About benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 110189158) has the molecular formula C24H29F3N6O6 and a molecular weight of 554.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 110189158
• Molecular Formula: C24H29F3N6O6
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.21
• IUPAC Name: benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)[C@H](CCCCNC(=O)c1ccc(N=C(N)N)cc1)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N6O4.C2HF3O2/c23-19(29)18(28-22(31)32-14-15-6-2-1-3-7-15)8-4-5-13-26-20(30)16-9-11-17(12-10-16)27-21(24)25;3-2(4,5)1(6)7/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H2,23,29)(H,26,30)(H,28,31)(H4,24,25,27);(H,6,7)/t18-;/m0./s1
• InChIKey: IYELQHSMDIFKQY-FERBBOLQSA-N
• XLogP: 1.91
• TPSA: 212.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 110189158) is benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid is NC(=O)[C@H](CCCCNC(=O)c1ccc(N=C(N)N)cc1)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is IYELQHSMDIFKQY-FERBBOLQSA-N. The full InChI is InChI=1S/C22H28N6O4.C2HF3O2/c23-19(29)18(28-22(31)32-14-15-6-2-1-3-7-15)8-4-5-13-26-20(30)16-9-11-17(12-10-16)27-21(24)25;3-2(4,5)1(6)7/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H2,23,29)(H,26,30)(H,28,31)(H4,24,25,27);(H,6,7)/t18-;/m0./s1.

What are the key properties of benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid?

benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 554.53 g/mol, XLogP of 1.91, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-amino-6-[[4-(diaminomethylideneamino)benzoyl]amino]-1-oxohexan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 110189158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).