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

C26H41F3N10O6 — CID 70219080

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

N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid (PubChem CID 70219080) has the molecular formula C26H41F3N10O6 and a molecular weight of 646.67 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70219080
• Molecular Formula: C26H41F3N10O6
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.32
• IUPAC Name: N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)N(C)C)cc1
• InChI: InChI=1S/C24H40N10O4.C2HF3O2/c1-34(2)23(38)16(13-14-7-9-15(10-8-14)19(26)27)21(36)33-18(5-3-11-25)22(37)32-17(20(28)35)6-4-12-31-24(29)30;3-2(4,5)1(6)7/h7-10,16-18H,3-6,11-13,25H2,1-2H3,(H3,26,27)(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31);(H,6,7)/t16?,17-,18-;/m0./s1
• InChIKey: LIOOFCGNPXAHPN-RWVUOVKPSA-N
• XLogP: -1.90
• TPSA: 299.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid (CID 70219080) is N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is LIOOFCGNPXAHPN-RWVUOVKPSA-N. The full InChI is InChI=1S/C24H40N10O4.C2HF3O2/c1-34(2)23(38)16(13-14-7-9-15(10-8-14)19(26)27)21(36)33-18(5-3-11-25)22(37)32-17(20(28)35)6-4-12-31-24(29)30;3-2(4,5)1(6)7/h7-10,16-18H,3-6,11-13,25H2,1-2H3,(H3,26,27)(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31);(H,6,7)/t16?,17-,18-;/m0./s1.

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

N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.67 g/mol, XLogP of -1.90, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70219080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).