(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H60N8O6S2 — CID 159320717

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159320717) has the molecular formula C53H60N8O6S2 and a molecular weight of 969.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159320717
• Molecular Formula: C53H60N8O6S2
• Molecular Weight: 969.25 g/mol
• Exact Mass: 968.41
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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(-c4ccc(CCCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4)cc3)C2=S)cc1C
• InChI: InChI=1S/C53H60N8O6S2/c1-33-26-41(23-24-43(33)54-8)60-50(66)53(6,7)61(51(60)68)40-21-18-36(19-22-40)38-17-20-39(55-29-38)12-10-9-11-25-67-31-45(63)58-47(52(3,4)5)49(65)59-30-42(62)27-44(59)48(64)56-28-35-13-15-37(16-14-35)46-34(2)57-32-69-46/h13-24,26,29,32,42,44,47,62H,9-12,25,27-28,30-31H2,1-7H3,(H,56,64)(H,58,63)/t42-,44+,47-/m1/s1
• InChIKey: LDSNNGAMDWEWLA-OLBZIVSESA-N
• XLogP: 8.49
• TPSA: 161.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.25
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159320717) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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(-c4ccc(CCCCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4)cc3)C2=S)cc1C.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LDSNNGAMDWEWLA-OLBZIVSESA-N. The full InChI is InChI=1S/C53H60N8O6S2/c1-33-26-41(23-24-43(33)54-8)60-50(66)53(6,7)61(51(60)68)40-21-18-36(19-22-40)38-17-20-39(55-29-38)12-10-9-11-25-67-31-45(63)58-47(52(3,4)5)49(65)59-30-42(62)27-44(59)48(64)56-28-35-13-15-37(16-14-35)46-34(2)57-32-69-46/h13-24,26,29,32,42,44,47,62H,9-12,25,27-28,30-31H2,1-7H3,(H,56,64)(H,58,63)/t42-,44+,47-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 969.25 g/mol, XLogP of 8.49, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[5-[5-[4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-pyridinyl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159320717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).