(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid

C36H44N4O7S — CID 122173774

About (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid

(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid (PubChem CID 122173774) has the molecular formula C36H44N4O7S and a molecular weight of 676.84 g/mol. Its IUPAC name is (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
• PubChem CID: 122173774
• Molecular Formula: C36H44N4O7S
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.29
• IUPAC Name: (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C36H44N4O7S/c1-21-22(2)32(23(3)28-19-36(4,5)47-31(21)28)48(44,45)39-34(37)38-18-12-11-17-30(33(41)42)40(6)35(43)46-20-29-26-15-9-7-13-24(26)25-14-8-10-16-27(25)29/h7-10,13-16,29-30H,11-12,17-20H2,1-6H3,(H,41,42)(H3,37,38,39)/t30-/m0/s1
• InChIKey: DMYRTAYAYQTZHC-PMERELPUSA-N
• XLogP: 5.42
• TPSA: 160.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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 (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?

The IUPAC name of (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid (CID 122173774) is (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@@H](C(=O)O)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?

The InChIKey is DMYRTAYAYQTZHC-PMERELPUSA-N. The full InChI is InChI=1S/C36H44N4O7S/c1-21-22(2)32(23(3)28-19-36(4,5)47-31(21)28)48(44,45)39-34(37)38-18-12-11-17-30(33(41)42)40(6)35(43)46-20-29-26-15-9-7-13-24(26)25-14-8-10-16-27(25)29/h7-10,13-16,29-30H,11-12,17-20H2,1-6H3,(H,41,42)(H3,37,38,39)/t30-/m0/s1.

What are the key properties of (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?

(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid has a molecular weight of 676.84 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid is sourced from PubChem (CID 122173774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).