(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H57ClN8O9S — CID 122429071

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122429071) has the molecular formula C48H57ClN8O9S and a molecular weight of 957.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122429071
• Molecular Formula: C48H57ClN8O9S
• Molecular Weight: 957.55 g/mol
• Exact Mass: 956.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOc2ccc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C3(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H57ClN8O9S/c1-30-41(66-29-53-30)32-12-10-31(11-13-32)25-52-43(60)39-23-35(58)27-55(39)44(61)42(47(2,3)4)54-40(59)28-64-20-9-19-63-18-7-8-21-65-36-16-14-33(15-17-36)57-46(67)56(45(62)48(57,5)6)34-22-37(49)38(24-50)51-26-34/h10-17,22,26,29,35,39,42,58H,7-9,18-21,23,25,27-28H2,1-6H3,(H,52,60)(H,54,59)/t35-,39+,42-/m1/s1
• InChIKey: GVIMLKOBHVDZMV-DCFQOXSYSA-N
• XLogP: 5.88
• TPSA: 212.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122429071) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncoc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOc2ccc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C3(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GVIMLKOBHVDZMV-DCFQOXSYSA-N. The full InChI is InChI=1S/C48H57ClN8O9S/c1-30-41(66-29-53-30)32-12-10-31(11-13-32)25-52-43(60)39-23-35(58)27-55(39)44(61)42(47(2,3)4)54-40(59)28-64-20-9-19-63-18-7-8-21-65-36-16-14-33(15-17-36)57-46(67)56(45(62)48(57,5)6)34-22-37(49)38(24-50)51-26-34/h10-17,22,26,29,35,39,42,58H,7-9,18-21,23,25,27-28H2,1-6H3,(H,52,60)(H,54,59)/t35-,39+,42-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 957.55 g/mol, XLogP of 5.88, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122429071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).