2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid

C36H41F3N4O7S — CID 155885831

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid (PubChem CID 155885831) has the molecular formula C36H41F3N4O7S and a molecular weight of 730.81 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid
• PubChem CID: 155885831
• Molecular Formula: C36H41F3N4O7S
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.26
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(=N/CC(F)(F)F)NCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C36H41F3N4O7S/c1-20-21(2)31(22(3)27-17-35(4,5)50-30(20)27)51(47,48)43-33(41-19-36(37,38)39)40-16-10-15-29(32(44)45)42-34(46)49-18-28-25-13-8-6-11-23(25)24-12-7-9-14-26(24)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,42,46)(H,44,45)(H2,40,41,43)
• InChIKey: JKZRKYJXBIGOTP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid (CID 155885831) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(=N/CC(F)(F)F)NCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid?

The InChIKey is JKZRKYJXBIGOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N4O7S/c1-20-21(2)31(22(3)27-17-35(4,5)50-30(20)27)51(47,48)43-33(41-19-36(37,38)39)40-16-10-15-29(32(44)45)42-34(46)49-18-28-25-13-8-6-11-23(25)24-12-7-9-14-26(24)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,42,46)(H,44,45)(H2,40,41,43).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid has a molecular weight of 730.81 g/mol, XLogP of 5.88, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid is sourced from PubChem (CID 155885831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).