(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H64N6O8S2 — CID 86763789

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 86763789) has the molecular formula C56H64N6O8S2 and a molecular weight of 1013.30 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 86763789
• Molecular Formula: C56H64N6O8S2
• Molecular Weight: 1013.30 g/mol
• Exact Mass: 1012.42
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCC3(CC2)CCN(c2ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc2)CC3)C(C)(C)C)cc1
• InChI: InChI=1S/C56H64N6O8S2/c1-35-50(71-34-58-35)38-7-5-36(6-8-38)31-57-53(68)45-29-43(65)32-62(45)54(69)52(55(2,3)4)59-47(66)33-70-28-27-60-23-19-56(20-24-60)21-25-61(26-22-56)40-13-9-37(10-14-40)49(67)48-44-18-17-42(64)30-46(44)72-51(48)39-11-15-41(63)16-12-39/h5-18,30,34,43,45,52,63-65H,19-29,31-33H2,1-4H3,(H,57,68)(H,59,66)/t43-,45+,52-/m1/s1
• InChIKey: CCNXUCUNTXPOAH-TYZYNFENSA-N
• XLogP: 8.15
• TPSA: 184.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.30
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 86763789) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCC3(CC2)CCN(c2ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc2)CC3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CCNXUCUNTXPOAH-TYZYNFENSA-N. The full InChI is InChI=1S/C56H64N6O8S2/c1-35-50(71-34-58-35)38-7-5-36(6-8-38)31-57-53(68)45-29-43(65)32-62(45)54(69)52(55(2,3)4)59-47(66)33-70-28-27-60-23-19-56(20-24-60)21-25-61(26-22-56)40-13-9-37(10-14-40)49(67)48-44-18-17-42(64)30-46(44)72-51(48)39-11-15-41(63)16-12-39/h5-18,30,34,43,45,52,63-65H,19-29,31-33H2,1-4H3,(H,57,68)(H,59,66)/t43-,45+,52-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1013.30 g/mol, XLogP of 8.15, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[3-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86763789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).