(2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C56H82N8O11S — CID 170124534

About (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 170124534) has the molecular formula C56H82N8O11S and a molecular weight of 1075.38 g/mol. Its IUPAC name is (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170124534
• Molecular Formula: C56H82N8O11S
• Molecular Weight: 1075.38 g/mol
• Exact Mass: 1074.58
• IUPAC Name: (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C56H82N8O11S/c1-35(2)42(62(15)52(72)47(53(5,6)7)60-50(70)46(57-14)56(12,13)38-20-17-16-18-21-38)30-36(3)48(68)61-76(73,74)40-25-23-39(24-26-40)59-49(69)41-22-19-29-63(41)51(71)37(4)58-43(65)31-54(8,9)33-75-34-55(10,11)32-64-44(66)27-28-45(64)67/h16-18,20-21,23-28,30,35,37,41-42,46-47,57H,19,22,29,31-34H2,1-15H3,(H,58,65)(H,59,69)(H,60,70)(H,61,68)/b36-30+/t37-,41-,42+,46+,47+/m0/s1
• InChIKey: ORYALNUQUAJOJM-DRRYHTBYSA-N
• XLogP: 4.84
• TPSA: 249.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 170124534) is (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ORYALNUQUAJOJM-DRRYHTBYSA-N. The full InChI is InChI=1S/C56H82N8O11S/c1-35(2)42(62(15)52(72)47(53(5,6)7)60-50(70)46(57-14)56(12,13)38-20-17-16-18-21-38)30-36(3)48(68)61-76(73,74)40-25-23-39(24-26-40)59-49(69)41-22-19-29-63(41)51(71)37(4)58-43(65)31-54(8,9)33-75-34-55(10,11)32-64-44(66)27-28-45(64)67/h16-18,20-21,23-28,30,35,37,41-42,46-47,57H,19,22,29,31-34H2,1-15H3,(H,58,65)(H,59,69)(H,60,70)(H,61,68)/b36-30+/t37-,41-,42+,46+,47+/m0/s1.

What are the key properties of (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1075.38 g/mol, XLogP of 4.84, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]phenyl]-1-[(2S)-2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170124534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).