2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid

C42H63N7O10S — CID 154984311

About 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 154984311) has the molecular formula C42H63N7O10S and a molecular weight of 858.07 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 154984311
• Molecular Formula: C42H63N7O10S
• Molecular Weight: 858.07 g/mol
• Exact Mass: 857.44
• IUPAC Name: 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)C(=O)NC(C(=O)NC(COC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C42H63N7O10S/c1-23(2)33(38(53)47-32(22-58-41(7,8)9)37(52)46-31(39(54)55)20-28-16-13-12-14-17-28)48-36(51)30(45-27(6)50)18-15-19-44-40(43)49-60(56,57)35-25(4)24(3)29-21-42(10,11)59-34(29)26(35)5/h12-14,16-17,23,30-33H,15,18-22H2,1-11H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)(H,54,55)(H3,43,44,49)
• InChIKey: ZWZLIKGTGHCZDN-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 256.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.07
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid (CID 154984311) is 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid is CC(=O)NC(CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)C(=O)NC(C(=O)NC(COC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZWZLIKGTGHCZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N7O10S/c1-23(2)33(38(53)47-32(22-58-41(7,8)9)37(52)46-31(39(54)55)20-28-16-13-12-14-17-28)48-36(51)30(45-27(6)50)18-15-19-44-40(43)49-60(56,57)35-25(4)24(3)29-21-42(10,11)59-34(29)26(35)5/h12-14,16-17,23,30-33H,15,18-22H2,1-11H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)(H,54,55)(H3,43,44,49).

What are the key properties of 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 858.07 g/mol, XLogP of 2.46, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-acetamido-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 154984311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).