(2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H61ClN6O7S — CID 167417203

About (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167417203) has the molecular formula C53H61ClN6O7S and a molecular weight of 963.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167417203
• Molecular Formula: C53H61ClN6O7S
• Molecular Weight: 963.64 g/mol
• Exact Mass: 962.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [2H]C1([2H])c2cc(C#CCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)ccc2C(=O)N1C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C
• InChI: InChI=1S/C53H61ClN6O7S/c1-31(34-16-18-35(19-17-34)44-32(2)56-30-68-44)57-46(63)42-25-37(61)28-59(42)48(65)45(51(3,4)5)58-43(62)29-66-23-13-11-12-14-33-15-21-39-36(24-33)27-60(47(39)64)49-52(6,7)50(53(49,8)9)67-38-20-22-41(55-10)40(54)26-38/h15-22,24,26,30-31,37,42,45,49-50,61H,11,13,23,25,27-29H2,1-9H3,(H,57,63)(H,58,62)/t31-,37+,42-,45+,49?,50?/m0/s1/i27D2
• InChIKey: LEJVWOOGMJNQGQ-XGDOWPNCSA-N
• XLogP: 8.68
• TPSA: 154.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.64
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167417203) is (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [2H]C1([2H])c2cc(C#CCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)ccc2C(=O)N1C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LEJVWOOGMJNQGQ-XGDOWPNCSA-N. The full InChI is InChI=1S/C53H61ClN6O7S/c1-31(34-16-18-35(19-17-34)44-32(2)56-30-68-44)57-46(63)42-25-37(61)28-59(42)48(65)45(51(3,4)5)58-43(62)29-66-23-13-11-12-14-33-15-21-39-36(24-33)27-60(47(39)64)49-52(6,7)50(53(49,8)9)67-38-20-22-41(55-10)40(54)26-38/h15-22,24,26,30-31,37,42,45,49-50,61H,11,13,23,25,27-29H2,1-9H3,(H,57,63)(H,58,62)/t31-,37+,42-,45+,49?,50?/m0/s1/i27D2.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 963.64 g/mol, XLogP of 8.68, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3,3-dideuterio-1-oxoisoindol-5-yl]pent-4-ynoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167417203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).