(2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

C26H29F3N4O9S — CID 158567233

About (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 158567233) has the molecular formula C26H29F3N4O9S and a molecular weight of 630.60 g/mol. Its IUPAC name is (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158567233
• Molecular Formula: C26H29F3N4O9S
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.16
• IUPAC Name: (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C(=O)N[C@@H](CC(=O)O)C(=O)O)C3CCCCC3)s2)cc1
• InChI: InChI=1S/C24H28N4O7S.C2HF3O2/c25-21(26)14-6-8-16(9-7-14)35-23(33)19-11-10-17(36-19)13-28(15-4-2-1-3-5-15)24(34)27-18(22(31)32)12-20(29)30;3-2(4,5)1(6)7/h6-11,15,18H,1-5,12-13H2,(H3,25,26)(H,27,34)(H,29,30)(H,31,32);(H,6,7)/t18-;/m0./s1
• InChIKey: IWXMPGBEMRPEIZ-FERBBOLQSA-N
• XLogP: 3.66
• TPSA: 220.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid (CID 158567233) is (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN(C(=O)N[C@@H](CC(=O)O)C(=O)O)C3CCCCC3)s2)cc1.

What is the InChIKey of (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IWXMPGBEMRPEIZ-FERBBOLQSA-N. The full InChI is InChI=1S/C24H28N4O7S.C2HF3O2/c25-21(26)14-6-8-16(9-7-14)35-23(33)19-11-10-17(36-19)13-28(15-4-2-1-3-5-15)24(34)27-18(22(31)32)12-20(29)30;3-2(4,5)1(6)7/h6-11,15,18H,1-5,12-13H2,(H3,25,26)(H,27,34)(H,29,30)(H,31,32);(H,6,7)/t18-;/m0./s1.

What are the key properties of (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.60 g/mol, XLogP of 3.66, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158567233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).