(2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H61ClN6O8S — CID 167417565

About (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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 167417565) has the molecular formula C53H61ClN6O8S and a molecular weight of 977.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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: 167417565
• Molecular Formula: C53H61ClN6O8S
• Molecular Weight: 977.62 g/mol
• Exact Mass: 976.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C53H61ClN6O8S/c1-31(34-14-16-35(17-15-34)44-32(2)56-30-69-44)57-46(63)42-25-37(61)28-59(42)48(65)45(51(3,4)5)58-43(62)29-67-23-22-66-21-11-12-33-13-19-39-36(24-33)27-60(47(39)64)49-52(6,7)50(53(49,8)9)68-38-18-20-41(55-10)40(54)26-38/h13-20,24,26,30-31,37,42,45,49-50,61H,21-23,25,27-29H2,1-9H3,(H,57,63)(H,58,62)/t31-,37+,42-,45+,49?,50?/m0/s1
• InChIKey: WMPVVAHWAIEJCR-YIODLUKYSA-N
• XLogP: 7.92
• TPSA: 163.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.62
LogP ≤ 5	7.92
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167417565) is (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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 WMPVVAHWAIEJCR-YIODLUKYSA-N. The full InChI is InChI=1S/C53H61ClN6O8S/c1-31(34-14-16-35(17-15-34)44-32(2)56-30-69-44)57-46(63)42-25-37(61)28-59(42)48(65)45(51(3,4)5)58-43(62)29-67-23-22-66-21-11-12-33-13-19-39-36(24-33)27-60(47(39)64)49-52(6,7)50(53(49,8)9)68-38-18-20-41(55-10)40(54)26-38/h13-20,24,26,30-31,37,42,45,49-50,61H,21-23,25,27-29H2,1-9H3,(H,57,63)(H,58,62)/t31-,37+,42-,45+,49?,50?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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 977.62 g/mol, XLogP of 7.92, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]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 167417565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).