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

C36H44N4O7S — CID 122173784

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

(2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 122173784) has the molecular formula C36H44N4O7S and a molecular weight of 676.84 g/mol. Its IUPAC name is (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 122173784
• Molecular Formula: C36H44N4O7S
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.29
• IUPAC Name: (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N(C)/C(N)=N/CCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)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)40(6)34(37)38-18-12-11-17-30(33(41)42)39-35(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,(H2,37,38)(H,39,43)(H,41,42)/t30-/m1/s1
• InChIKey: VNGKBRQOVBZBGA-SSEXGKCCSA-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 (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 122173784) is (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

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

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

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

The InChIKey is VNGKBRQOVBZBGA-SSEXGKCCSA-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)40(6)34(37)38-18-12-11-17-30(33(41)42)39-35(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,(H2,37,38)(H,39,43)(H,41,42)/t30-/m1/s1.

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

(2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)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 (2R)-6-[[amino-[methyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]amino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 122173784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).