(2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H61ClN8O5S — CID 164846491

About (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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 164846491) has the molecular formula C50H61ClN8O5S and a molecular weight of 921.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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: 164846491
• Molecular Formula: C50H61ClN8O5S
• Molecular Weight: 921.61 g/mol
• Exact Mass: 920.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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: Cc1ccc(-c2c(C)n[nH]c2C)c(C)c1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C50H61ClN8O5S/c1-29-13-20-40(44-32(4)56-57-33(44)5)30(2)45(29)58(38-19-18-37(25-52)41(51)23-38)21-11-10-12-22-64-27-43(61)55-47(50(7,8)9)49(63)59-26-39(60)24-42(59)48(62)54-31(3)35-14-16-36(17-15-35)46-34(6)53-28-65-46/h13-20,23,28,31,39,42,47,60H,10-12,21-22,24,26-27H2,1-9H3,(H,54,62)(H,55,61)(H,56,57)/t31-,39+,42-,47+/m0/s1
• InChIKey: PMMZOHSBRLKGCT-WCKDTHGOSA-N
• XLogP: 8.96
• TPSA: 176.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.61
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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 164846491) is (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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 Cc1ccc(-c2c(C)n[nH]c2C)c(C)c1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(C#N)c(Cl)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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 PMMZOHSBRLKGCT-WCKDTHGOSA-N. The full InChI is InChI=1S/C50H61ClN8O5S/c1-29-13-20-40(44-32(4)56-57-33(44)5)30(2)45(29)58(38-19-18-37(25-52)41(51)23-38)21-11-10-12-22-64-27-43(61)55-47(50(7,8)9)49(63)59-26-39(60)24-42(59)48(62)54-31(3)35-14-16-36(17-15-35)46-34(6)53-28-65-46/h13-20,23,28,31,39,42,47,60H,10-12,21-22,24,26-27H2,1-9H3,(H,54,62)(H,55,61)(H,56,57)/t31-,39+,42-,47+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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 921.61 g/mol, XLogP of 8.96, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[5-(3-chloro-4-cyano-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-dimethylphenyl]anilino)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 164846491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).