(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H71N7O7S — CID 135179446

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135179446) has the molecular formula C52H71N7O7S and a molecular weight of 938.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 135179446
• Molecular Formula: C52H71N7O7S
• Molecular Weight: 938.25 g/mol
• Exact Mass: 937.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCN(c1cc(-c2ccc(N3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)ccc1C)C1CCOCC1
• InChI: InChI=1S/C52H71N7O7S/c1-7-58(43-18-25-64-26-19-43)45-30-41(11-8-36(45)2)39-14-16-42(17-15-39)57-22-20-56(21-23-57)24-27-65-28-29-66-34-47(61)55-49(52(4,5)6)51(63)59-33-44(60)31-46(59)50(62)53-32-38-9-12-40(13-10-38)48-37(3)54-35-67-48/h8-17,30,35,43-44,46,49,60H,7,18-29,31-34H2,1-6H3,(H,53,62)(H,55,61)/t44-,46+,49-/m1/s1
• InChIKey: YATSKHGQCGSPSJ-CRHSMECVSA-N
• XLogP: 6.06
• TPSA: 149.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.25
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135179446) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCN(c1cc(-c2ccc(N3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)ccc1C)C1CCOCC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YATSKHGQCGSPSJ-CRHSMECVSA-N. The full InChI is InChI=1S/C52H71N7O7S/c1-7-58(43-18-25-64-26-19-43)45-30-41(11-8-36(45)2)39-14-16-42(17-15-39)57-22-20-56(21-23-57)24-27-65-28-29-66-34-47(61)55-49(52(4,5)6)51(63)59-33-44(60)31-46(59)50(62)53-32-38-9-12-40(13-10-38)48-37(3)54-35-67-48/h8-17,30,35,43-44,46,49,60H,7,18-29,31-34H2,1-6H3,(H,53,62)(H,55,61)/t44-,46+,49-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 938.25 g/mol, XLogP of 6.06, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135179446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).