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

C27H42F3N9O6 — CID 10304931

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

N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid (PubChem CID 10304931) has the molecular formula C27H42F3N9O6 and a molecular weight of 645.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10304931
• Molecular Formula: C27H42F3N9O6
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.32
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-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](CCCC)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(=O)N(C)C)cc1
• InChI: InChI=1S/C25H41N9O4.C2HF3O2/c1-4-5-7-19(23(37)32-18(21(28)35)8-6-13-31-25(29)30)33-22(36)17(24(38)34(2)3)14-15-9-11-16(12-10-15)20(26)27;3-2(4,5)1(6)7/h9-12,17-19H,4-8,13-14H2,1-3H3,(H3,26,27)(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31);(H,6,7)/t17?,18-,19-;/m0./s1
• InChIKey: AGTWMPCGSYNEBL-NZZIGVLWSA-N
• XLogP: -0.45
• TPSA: 273.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid (CID 10304931) is N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-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](CCCC)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)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is AGTWMPCGSYNEBL-NZZIGVLWSA-N. The full InChI is InChI=1S/C25H41N9O4.C2HF3O2/c1-4-5-7-19(23(37)32-18(21(28)35)8-6-13-31-25(29)30)33-22(36)17(24(38)34(2)3)14-15-9-11-16(12-10-15)20(26)27;3-2(4,5)1(6)7/h9-12,17-19H,4-8,13-14H2,1-3H3,(H3,26,27)(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31);(H,6,7)/t17?,18-,19-;/m0./s1.

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

N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.68 g/mol, XLogP of -0.45, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10304931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).