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

C32H36N4O7S — CID 74888576

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

(2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 74888576) has the molecular formula C32H36N4O7S and a molecular weight of 620.73 g/mol. Its IUPAC name is (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 74888576
• Molecular Formula: C32H36N4O7S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.23
• IUPAC Name: (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C32H36N4O7S/c1-17-18(2)28(19(3)24-14-32(4,5)43-27(17)24)44(40,41)36-30(33)34-15-26(29(37)38)35-31(39)42-16-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-13,25-26H,14-16H2,1-5H3,(H,35,39)(H,37,38)(H3,33,34,36)/t26-/m0/s1
• InChIKey: BLJRFPSBMLTXSO-SANMLTNESA-N
• XLogP: 3.91
• TPSA: 169.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 74888576) is (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

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

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

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

The InChIKey is BLJRFPSBMLTXSO-SANMLTNESA-N. The full InChI is InChI=1S/C32H36N4O7S/c1-17-18(2)28(19(3)24-14-32(4,5)43-27(17)24)44(40,41)36-30(33)34-15-26(29(37)38)35-31(39)42-16-25-22-12-8-6-10-20(22)21-11-7-9-13-23(21)25/h6-13,25-26H,14-16H2,1-5H3,(H,35,39)(H,37,38)(H3,33,34,36)/t26-/m0/s1.

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

(2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 620.73 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 74888576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).