N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)

C41H65F9N10O10 — CID 46180167

About N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)

N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 46180167) has the molecular formula C41H65F9N10O10 and a molecular weight of 1029.01 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 46180167
• Molecular Formula: C41H65F9N10O10
• Molecular Weight: 1029.01 g/mol
• Exact Mass: 1028.47
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1
• InChI: InChI=1S/C35H62N10O4.3C2HF3O2/c1-4-5-6-7-8-9-10-16-29(46)43-28(15-13-22-41-35(39)40)33(48)45-30(24(2)3)34(49)44-27(14-11-12-21-36)32(47)42-23-25-17-19-26(20-18-25)31(37)38;3*3-2(4,5)1(6)7/h17-20,24,27-28,30H,4-16,21-23,36H2,1-3H3,(H3,37,38)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,39,40,41);3*(H,6,7)/t27-,28-,30-;;;/m0.../s1
• InChIKey: UXBFTRPLKRIBOF-XLNDWCSRSA-N
• XLogP: 3.92
• TPSA: 368.59 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.01
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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 N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid) (CID 46180167) is N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCC)C(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is UXBFTRPLKRIBOF-XLNDWCSRSA-N. The full InChI is InChI=1S/C35H62N10O4.3C2HF3O2/c1-4-5-6-7-8-9-10-16-29(46)43-28(15-13-22-41-35(39)40)33(48)45-30(24(2)3)34(49)44-27(14-11-12-21-36)32(47)42-23-25-17-19-26(20-18-25)31(37)38;3*3-2(4,5)1(6)7/h17-20,24,27-28,30H,4-16,21-23,36H2,1-3H3,(H3,37,38)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,39,40,41);3*(H,6,7)/t27-,28-,30-;;;/m0.../s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid)?

N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1029.01 g/mol, XLogP of 3.92, 26 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(4-carbamimidoylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46180167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).