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

C45H71N9O10S — CID 154984284

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

(2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide (PubChem CID 154984284) has the molecular formula C45H71N9O10S and a molecular weight of 930.18 g/mol. Its IUPAC name is (2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
• PubChem CID: 154984284
• Molecular Formula: C45H71N9O10S
• Molecular Weight: 930.18 g/mol
• Exact Mass: 929.50
• IUPAC Name: (2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](C)C(C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)COCCN
• InChI: InChI=1S/C45H71N9O10S/c1-26-27(2)38(29(4)32-23-45(9,10)64-37(26)32)65(60,61)54-43(47)49-20-15-18-33(51-36(55)25-62-21-19-46)41(58)50-30(5)28(3)39(56)53-35(24-63-44(6,7)8)42(59)52-34(40(57)48-11)22-31-16-13-12-14-17-31/h12-14,16-17,28,30,33-35H,15,18-25,46H2,1-11H3,(H,48,57)(H,50,58)(H,51,55)(H,52,59)(H,53,56)(H3,47,49,54)/t28-,30?,33-,34-,35-/m0/s1
• InChIKey: KLPGPYCPCZDEIE-ZOSZZMPDSA-N
• XLogP: 1.07
• TPSA: 283.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.18
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide (CID 154984284) is (2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide.

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

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

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

The InChIKey is KLPGPYCPCZDEIE-ZOSZZMPDSA-N. The full InChI is InChI=1S/C45H71N9O10S/c1-26-27(2)38(29(4)32-23-45(9,10)64-37(26)32)65(60,61)54-43(47)49-20-15-18-33(51-36(55)25-62-21-19-46)41(58)50-30(5)28(3)39(56)53-35(24-63-44(6,7)8)42(59)52-34(40(57)48-11)22-31-16-13-12-14-17-31/h12-14,16-17,28,30,33-35H,15,18-25,46H2,1-11H3,(H,48,57)(H,50,58)(H,51,55)(H,52,59)(H,53,56)(H3,47,49,54)/t28-,30?,33-,34-,35-/m0/s1.

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

(2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide has a molecular weight of 930.18 g/mol, XLogP of 1.07, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2-aminoethoxy)acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 154984284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).