ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate

C30H48N6O8S — CID 89486579

About ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate (PubChem CID 89486579) has the molecular formula C30H48N6O8S and a molecular weight of 652.82 g/mol. Its IUPAC name is ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 89486579
• Molecular Formula: C30H48N6O8S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.33
• IUPAC Name: ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)O3)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H48N6O8S/c1-9-42-29(39)36-15-13-35(14-16-36)26(37)23(33-28(38)44-30(6,7)8)11-10-12-32-27(31)34-45(40,41)25-20(4)19(3)24-22(21(25)5)17-18(2)43-24/h18,23H,9-17H2,1-8H3,(H,33,38)(H3,31,32,34)
• InChIKey: OETFTPCQXNKUDI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 181.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate (CID 89486579) is ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)O3)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is OETFTPCQXNKUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O8S/c1-9-42-29(39)36-15-13-35(14-16-36)26(37)23(33-28(38)44-30(6,7)8)11-10-12-32-27(31)34-45(40,41)25-20(4)19(3)24-22(21(25)5)17-18(2)43-24/h18,23H,9-17H2,1-8H3,(H,33,38)(H3,31,32,34).

What are the key properties of ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate?

ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 652.82 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[amino-[(2,4,6,7-tetramethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 89486579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).