(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide

C₆₃H₈₉N₉O₁₃S — CID 171638119

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171638119) has the molecular formula C₆₃H₈₉N₉O₁₃S and a molecular weight of 1212.52 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171638119
• Molecular Formula: C₆₃H₈₉N₉O₁₃S
• Molecular Weight: 1212.52 g/mol
• Exact Mass: 1211.63
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(c5scnc5C)CC4C)C(C)(C)C)nn3)C2)C1
• InChI: InChI=1S/C63H89N9O13S/c1-9-57(75)70-19-22-84-58-49(36-70)30-48(45-14-15-53(78-7)54(31-45)79-8)32-55(58)85-39-44-11-10-17-69(35-44)18-16-50-37-71(68-67-50)20-21-80-23-24-81-25-26-82-27-28-83-40-56(74)66-60(63(4,5)6)62(77)72-38-51(73)33-52(72)61(76)64-34-47-13-12-46(29-42(47)2)59-43(3)65-41-86-59/h12-15,30-32,37,41-42,44,51-52,60,73H,9-11,16-29,33-36,38-40H2,1-8H3,(H,64,76)(H,66,74)/t42?,44-,51+,52-,60+/m0/s1
• InChIKey: FLJXZMBGNPHLDA-UREFAIJESA-N
• XLogP: 5.92
• TPSA: 239.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide (CID 171638119) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide is CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(CCc3cn(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4=CC=C(c5scnc5C)CC4C)C(C)(C)C)nn3)C2)C1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FLJXZMBGNPHLDA-UREFAIJESA-N. The full InChI is InChI=1S/C63H89N9O13S/c1-9-57(75)70-19-22-84-58-49(36-70)30-48(45-14-15-53(78-7)54(31-45)79-8)32-55(58)85-39-44-11-10-17-69(35-44)18-16-50-37-71(68-67-50)20-21-80-23-24-81-25-26-82-27-28-83-40-56(74)66-60(63(4,5)6)62(77)72-38-51(73)33-52(72)61(76)64-34-47-13-12-46(29-42(47)2)59-43(3)65-41-86-59/h12-15,30-32,37,41-42,44,51-52,60,73H,9-11,16-29,33-36,38-40H2,1-8H3,(H,64,76)(H,66,74)/t42?,44-,51+,52-,60+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1212.52 g/mol, XLogP of 5.92, 30 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[2-[(3S)-3-[[7-(3,4-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]oxymethyl]piperidin-1-yl]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[6-methyl-4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171638119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171638119 — identifiers, structure, computed properties (public domain)

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