N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid

C32H42F3N9O6 — CID 70218233

About N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid

N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid (PubChem CID 70218233) has the molecular formula C32H42F3N9O6 and a molecular weight of 705.74 g/mol. Its IUPAC name is N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70218233
• Molecular Formula: C32H42F3N9O6
• Molecular Weight: 705.74 g/mol
• Exact Mass: 705.32
• IUPAC Name: N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NCC=C)C(=O)NC(CCc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
• InChI: InChI=1S/C30H41N9O4.C2HF3O2/c1-2-16-36-27(41)22(18-20-10-13-21(14-11-20)25(31)32)28(42)39-24(15-12-19-7-4-3-5-8-19)29(43)38-23(26(33)40)9-6-17-37-30(34)35;3-2(4,5)1(6)7/h2-5,7-8,10-11,13-14,22-24H,1,6,9,12,15-18H2,(H3,31,32)(H2,33,40)(H,36,41)(H,38,43)(H,39,42)(H4,34,35,37);(H,6,7)/t22?,23-,24?;/m0./s1
• InChIKey: XVOHKUQGCXQYMI-JIGWUAMASA-N
• XLogP: 0.21
• TPSA: 281.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.74
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid (CID 70218233) is N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NCC=C)C(=O)NC(CCc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.

What is the InChIKey of N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is XVOHKUQGCXQYMI-JIGWUAMASA-N. The full InChI is InChI=1S/C30H41N9O4.C2HF3O2/c1-2-16-36-27(41)22(18-20-10-13-21(14-11-20)25(31)32)28(42)39-24(15-12-19-7-4-3-5-8-19)29(43)38-23(26(33)40)9-6-17-37-30(34)35;3-2(4,5)1(6)7/h2-5,7-8,10-11,13-14,22-24H,1,6,9,12,15-18H2,(H3,31,32)(H2,33,40)(H,36,41)(H,38,43)(H,39,42)(H4,34,35,37);(H,6,7)/t22?,23-,24?;/m0./s1.

What are the key properties of N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid?

N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.74 g/mol, XLogP of 0.21, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70218233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).