(2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H63ClN8O5S — CID 164846531

About (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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 164846531) has the molecular formula C51H63ClN8O5S and a molecular weight of 935.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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: 164846531
• Molecular Formula: C51H63ClN8O5S
• Molecular Weight: 935.64 g/mol
• Exact Mass: 934.43
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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(N(CC)c2cc(-c3c(C)nn(CCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)c3C)ccc2C)cc1Cl
• InChI: InChI=1S/C51H63ClN8O5S/c1-11-58(39-21-22-42(53-10)41(52)26-39)43-25-38(16-15-31(43)2)46-33(4)57-60(35(46)6)23-13-12-14-24-65-29-45(62)56-48(51(7,8)9)50(64)59-28-40(61)27-44(59)49(63)55-32(3)36-17-19-37(20-18-36)47-34(5)54-30-66-47/h15-22,25-26,30,32,40,44,48,61H,11-14,23-24,27-29H2,1-9H3,(H,55,63)(H,56,62)/t32-,40+,44-,48+/m0/s1
• InChIKey: GNGMCDUHDHUQHR-YMLPUPNASA-N
• XLogP: 9.83
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.64
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164846531) is (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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(N(CC)c2cc(-c3c(C)nn(CCCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)c3C)ccc2C)cc1Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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 GNGMCDUHDHUQHR-YMLPUPNASA-N. The full InChI is InChI=1S/C51H63ClN8O5S/c1-11-58(39-21-22-42(53-10)41(52)26-39)43-25-38(16-15-31(43)2)46-33(4)57-60(35(46)6)23-13-12-14-24-65-29-45(62)56-48(51(7,8)9)50(64)59-28-40(61)27-44(59)49(63)55-32(3)36-17-19-37(20-18-36)47-34(5)54-30-66-47/h15-22,25-26,30,32,40,44,48,61H,11-14,23-24,27-29H2,1-9H3,(H,55,63)(H,56,62)/t32-,40+,44-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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 935.64 g/mol, XLogP of 9.83, 18 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-[5-[4-[3-(3-chloro-N-ethyl-4-isocyanoanilino)-4-methylphenyl]-3,5-dimethylpyrazol-1-yl]pentoxy]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 164846531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).