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

C54H62ClN7O7S — CID 167417214

About (2S,4R)-1-[(2S)-2-[[2-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167417214) has the molecular formula C54H62ClN7O7S and a molecular weight of 988.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167417214
• Molecular Formula: C54H62ClN7O7S
• Molecular Weight: 988.65 g/mol
• Exact Mass: 987.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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#CCN5CC(OCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)C5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C54H62ClN7O7S/c1-31(34-14-16-35(17-15-34)45-32(2)57-30-70-45)58-47(65)43-23-37(63)26-61(43)49(67)46(52(3,4)5)59-44(64)29-68-39-27-60(28-39)21-11-12-33-13-19-40-36(22-33)25-62(48(40)66)50-53(6,7)51(54(50,8)9)69-38-18-20-42(56-10)41(55)24-38/h13-20,22,24,30-31,37,39,43,46,50-51,63H,21,23,25-29H2,1-9H3,(H,58,65)(H,59,64)/t31-,37+,43-,46+,50?,51?/m0/s1
• InChIKey: AAEPZMDUWUSXKA-WPHMEGMUSA-N
• XLogP: 7.58
• TPSA: 158.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.65
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167417214) is (2S,4R)-1-[(2S)-2-[[2-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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#CCN5CC(OCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)C5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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 AAEPZMDUWUSXKA-WPHMEGMUSA-N. The full InChI is InChI=1S/C54H62ClN7O7S/c1-31(34-14-16-35(17-15-34)45-32(2)57-30-70-45)58-47(65)43-23-37(63)26-61(43)49(67)46(52(3,4)5)59-44(64)29-68-39-27-60(28-39)21-11-12-33-13-19-40-36(22-33)25-62(48(40)66)50-53(6,7)51(54(50,8)9)69-38-18-20-42(56-10)41(55)24-38/h13-20,22,24,30-31,37,39,43,46,50-51,63H,21,23,25-29H2,1-9H3,(H,58,65)(H,59,64)/t31-,37+,43-,46+,50?,51?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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 988.65 g/mol, XLogP of 7.58, 13 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-[1-[3-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-3-yl]oxyacetyl]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 167417214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).