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

C55H70N4O7S — CID 154976784

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

(2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 154976784) has the molecular formula C55H70N4O7S and a molecular weight of 931.25 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 154976784
• Molecular Formula: C55H70N4O7S
• Molecular Weight: 931.25 g/mol
• Exact Mass: 930.50
• IUPAC Name: (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCN(CCCCCCCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C2CC2)cc1)C(C)(C)C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
• InChI: InChI=1S/C55H70N4O7S/c1-6-58(31-32-66-45-26-21-40(22-27-45)50(63)49-46-28-25-43(61)34-48(46)67-51(49)41-19-23-42(60)24-20-41)30-12-10-8-7-9-11-29-56-52(55(3,4)5)54(65)59-35-44(62)33-47(59)53(64)57-36(2)37-13-15-38(16-14-37)39-17-18-39/h13-16,19-28,34,36,39,44,47,52,56,60-62H,6-12,17-18,29-33,35H2,1-5H3,(H,57,64)/t36-,44+,47-,52+/m0/s1
• InChIKey: UWKCMMHDKXHQHW-LIZTTWSOSA-N
• XLogP: 9.97
• TPSA: 151.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.25
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 154976784) is (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CCN(CCCCCCCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C2CC2)cc1)C(C)(C)C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.

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

The InChIKey is UWKCMMHDKXHQHW-LIZTTWSOSA-N. The full InChI is InChI=1S/C55H70N4O7S/c1-6-58(31-32-66-45-26-21-40(22-27-45)50(63)49-46-28-25-43(61)34-48(46)67-51(49)41-19-23-42(60)24-20-41)30-12-10-8-7-9-11-29-56-52(55(3,4)5)54(65)59-35-44(62)33-47(59)53(64)57-36(2)37-13-15-38(16-14-37)39-17-18-39/h13-16,19-28,34,36,39,44,47,52,56,60-62H,6-12,17-18,29-33,35H2,1-5H3,(H,57,64)/t36-,44+,47-,52+/m0/s1.

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

(2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 931.25 g/mol, XLogP of 9.97, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-1-[(2S)-2-[8-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]octylamino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154976784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).