(2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C54H64N4O8S — CID 155516852

About (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 155516852) has the molecular formula C54H64N4O8S and a molecular weight of 929.19 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 155516852
• Molecular Formula: C54H64N4O8S
• Molecular Weight: 929.19 g/mol
• Exact Mass: 928.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN(CC)CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H64N4O8S/c1-7-36-15-17-37(18-16-36)35(3)55-52(64)45-32-42(61)34-58(45)53(65)51(54(4,5)6)56-47(62)14-12-10-9-11-13-29-57(8-2)30-31-66-43-26-21-38(22-27-43)49(63)48-44-28-25-41(60)33-46(44)67-50(48)39-19-23-40(59)24-20-39/h1,15-28,33,35,42,45,51,59-61H,8-14,29-32,34H2,2-6H3,(H,55,64)(H,56,62)/t35-,42+,45-,51+/m0/s1
• InChIKey: SCXSSSMBXFITNZ-XRXXYBJXSA-N
• XLogP: 8.60
• TPSA: 168.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.19
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 155516852) is (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN(CC)CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SCXSSSMBXFITNZ-XRXXYBJXSA-N. The full InChI is InChI=1S/C54H64N4O8S/c1-7-36-15-17-37(18-16-36)35(3)55-52(64)45-32-42(61)34-58(45)53(65)51(54(4,5)6)56-47(62)14-12-10-9-11-13-29-57(8-2)30-31-66-43-26-21-38(22-27-43)49(63)48-44-28-25-41(60)33-46(44)67-50(48)39-19-23-40(59)24-20-39/h1,15-28,33,35,42,45,51,59-61H,8-14,29-32,34H2,2-6H3,(H,55,64)(H,56,62)/t35-,42+,45-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 929.19 g/mol, XLogP of 8.60, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155516852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).