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

C26H40F3N9O6 — CID 10189470

About N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide;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'-methylpropanediamide;2,2,2-trifluoroacetic acid (PubChem CID 10189470) has the molecular formula C26H40F3N9O6 and a molecular weight of 631.66 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'-methylpropanediamide;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'-methylpropanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10189470
• Molecular Formula: C26H40F3N9O6
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.31
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
• InChI: InChI=1S/C24H39N9O4.C2HF3O2/c1-3-4-6-18(23(37)32-17(20(27)34)7-5-12-31-24(28)29)33-22(36)16(21(35)30-2)13-14-8-10-15(11-9-14)19(25)26;3-2(4,5)1(6)7/h8-11,16-18H,3-7,12-13H2,1-2H3,(H3,25,26)(H2,27,34)(H,30,35)(H,32,37)(H,33,36)(H4,28,29,31);(H,6,7)/t16?,17-,18-;/m0./s1
• InChIKey: FVPDKVVUQVGXCM-RWVUOVKPSA-N
• XLogP: -0.79
• TPSA: 281.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	-0.79
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'}

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'-methylpropanediamide;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'-methylpropanediamide;2,2,2-trifluoroacetic acid (CID 10189470) is N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide;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'-methylpropanediamide;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'-methylpropanediamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)NC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)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'-methylpropanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is FVPDKVVUQVGXCM-RWVUOVKPSA-N. The full InChI is InChI=1S/C24H39N9O4.C2HF3O2/c1-3-4-6-18(23(37)32-17(20(27)34)7-5-12-31-24(28)29)33-22(36)16(21(35)30-2)13-14-8-10-15(11-9-14)19(25)26;3-2(4,5)1(6)7/h8-11,16-18H,3-7,12-13H2,1-2H3,(H3,25,26)(H2,27,34)(H,30,35)(H,32,37)(H,33,36)(H4,28,29,31);(H,6,7)/t16?,17-,18-;/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'-methylpropanediamide;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'-methylpropanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.66 g/mol, XLogP of -0.79, 16 rotatable bonds, 9 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'-methylpropanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10189470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).