(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid

C43H67F3N6O10S — CID 161370677

About (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid

(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid (PubChem CID 161370677) has the molecular formula C43H67F3N6O10S and a molecular weight of 917.10 g/mol. Its IUPAC name is (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 161370677
• Molecular Formula: C43H67F3N6O10S
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.46
• IUPAC Name: (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid
• SMILES: C.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)[C@@H](CC2CCCCC2)CS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C40H62N6O8S.C2HF3O2.CH4/c41-19-7-21-52-23-25-54-26-24-53-22-8-20-44-37(47)18-17-36(40(49)45-28-32-13-15-34(16-14-32)38(42)43)46-39(48)35(27-31-9-3-1-4-10-31)30-55(50,51)29-33-11-5-2-6-12-33;3-2(4,5)1(6)7;/h2,5-6,11-16,31,35-36H,1,3-4,7-10,17-30,41H2,(H3,42,43)(H,44,47)(H,45,49)(H,46,48);(H,6,7);1H4/t35-,36-;;/m0../s1
• InChIKey: XVUACVNFMXJCKD-ZHHFVJILSA-N
• XLogP: 4.23
• TPSA: 262.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid (CID 161370677) is (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid is C.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)[C@@H](CC2CCCCC2)CS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid?

The InChIKey is XVUACVNFMXJCKD-ZHHFVJILSA-N. The full InChI is InChI=1S/C40H62N6O8S.C2HF3O2.CH4/c41-19-7-21-52-23-25-54-26-24-53-22-8-20-44-37(47)18-17-36(40(49)45-28-32-13-15-34(16-14-32)38(42)43)46-39(48)35(27-31-9-3-1-4-10-31)30-55(50,51)29-33-11-5-2-6-12-33;3-2(4,5)1(6)7;/h2,5-6,11-16,31,35-36H,1,3-4,7-10,17-30,41H2,(H3,42,43)(H,44,47)(H,45,49)(H,46,48);(H,6,7);1H4/t35-,36-;;/m0../s1.

What are the key properties of (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid?

(2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid has a molecular weight of 917.10 g/mol, XLogP of 4.23, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[[(2R)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161370677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).