(2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H57N7O6S2 — CID 158677860

About (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 158677860) has the molecular formula C52H57N7O6S2 and a molecular weight of 940.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 158677860
• Molecular Formula: C52H57N7O6S2
• Molecular Weight: 940.20 g/mol
• Exact Mass: 939.38
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC#CC#CCOCCCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)C2=S)cc1C
• InChI: InChI=1S/C52H57N7O6S2/c1-34-29-43(47(61)54-31-37-16-18-38(19-17-37)45-36(3)55-33-67-45)57(32-34)48(62)46(51(4,5)6)56-44(60)15-14-27-64-26-12-10-11-13-28-65-41-23-20-39(21-24-41)59-50(66)58(49(63)52(59,7)8)40-22-25-42(53-9)35(2)30-40/h16-25,30,33-34,43,46H,14-15,26-29,31-32H2,1-8H3,(H,54,61)(H,56,60)/t34-,43+,46-/m1/s1
• InChIKey: OIDHTYQBFLUTNR-NIHYACDRSA-N
• XLogP: 8.16
• TPSA: 137.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.20
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 158677860) is (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC#CC#CCOCCCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)C2=S)cc1C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OIDHTYQBFLUTNR-NIHYACDRSA-N. The full InChI is InChI=1S/C52H57N7O6S2/c1-34-29-43(47(61)54-31-37-16-18-38(19-17-37)45-36(3)55-33-67-45)57(32-34)48(62)46(51(4,5)6)56-44(60)15-14-27-64-26-12-10-11-13-28-65-41-23-20-39(21-24-41)59-50(66)58(49(63)52(59,7)8)40-22-25-42(53-9)35(2)30-40/h16-25,30,33-34,43,46H,14-15,26-29,31-32H2,1-8H3,(H,54,61)(H,56,60)/t34-,43+,46-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 940.20 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[6-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]hexa-2,4-diynoxy]butanoylamino]-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158677860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).