(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

C41H64N8O8S — CID 154984261

About (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (PubChem CID 154984261) has the molecular formula C41H64N8O8S and a molecular weight of 829.08 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
• PubChem CID: 154984261
• Molecular Formula: C41H64N8O8S
• Molecular Weight: 829.08 g/mol
• Exact Mass: 828.46
• IUPAC Name: (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(C)C
• InChI: InChI=1S/C41H64N8O8S/c1-23(2)32(38(53)47-31(22-56-40(6,7)8)37(52)46-30(36(51)44-11)20-27-16-13-12-14-17-27)48-35(50)29(42)18-15-19-45-39(43)49-58(54,55)34-25(4)24(3)33-28(26(34)5)21-41(9,10)57-33/h12-14,16-17,23,29-32H,15,18-22,42H2,1-11H3,(H,44,51)(H,46,52)(H,47,53)(H,48,50)(H3,43,45,49)/t29-,30-,31-,32-/m0/s1
• InChIKey: BQLGBPNKBBOMDA-YDPTYEFTSA-N
• XLogP: 1.94
• TPSA: 245.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.08
LogP ≤ 5	1.94
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 (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (CID 154984261) is (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(C)C.

What is the InChIKey of (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

The InChIKey is BQLGBPNKBBOMDA-YDPTYEFTSA-N. The full InChI is InChI=1S/C41H64N8O8S/c1-23(2)32(38(53)47-31(22-56-40(6,7)8)37(52)46-30(36(51)44-11)20-27-16-13-12-14-17-27)48-35(50)29(42)18-15-19-45-39(43)49-58(54,55)34-25(4)24(3)33-28(26(34)5)21-41(9,10)57-33/h12-14,16-17,23,29-32H,15,18-22,42H2,1-11H3,(H,44,51)(H,46,52)(H,47,53)(H,48,50)(H3,43,45,49)/t29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?

(2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide has a molecular weight of 829.08 g/mol, XLogP of 1.94, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 154984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).