(2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H72N6O8S2 — CID 155524818

About (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155524818) has the molecular formula C59H72N6O8S2 and a molecular weight of 1057.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 155524818
• Molecular Formula: C59H72N6O8S2
• Molecular Weight: 1057.39 g/mol
• Exact Mass: 1056.49
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)CCC1CCN(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C59H72N6O8S2/c1-7-63(31-32-73-47-21-16-41(17-22-47)53(70)52-48-23-20-45(67)34-50(48)75-55(52)43-14-18-44(66)19-15-43)28-24-39-25-29-64(30-26-39)27-8-9-51(69)62-56(59(4,5)6)58(72)65-35-46(68)33-49(65)57(71)61-37(2)40-10-12-42(13-11-40)54-38(3)60-36-74-54/h10-23,34,36-37,39,46,49,56,66-68H,7-9,24-33,35H2,1-6H3,(H,61,71)(H,62,69)/t37-,46+,49-,56+/m0/s1
• InChIKey: ICPQAFJUXIXPMB-HEYSGEBPSA-N
• XLogP: 9.60
• TPSA: 184.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.39
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155524818) is (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCN(CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)CCC1CCN(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ICPQAFJUXIXPMB-HEYSGEBPSA-N. The full InChI is InChI=1S/C59H72N6O8S2/c1-7-63(31-32-73-47-21-16-41(17-22-47)53(70)52-48-23-20-45(67)34-50(48)75-55(52)43-14-18-44(66)19-15-43)28-24-39-25-29-64(30-26-39)27-8-9-51(69)62-56(59(4,5)6)58(72)65-35-46(68)33-49(65)57(71)61-37(2)40-10-12-42(13-11-40)54-38(3)60-36-74-54/h10-23,34,36-37,39,46,49,56,66-68H,7-9,24-33,35H2,1-6H3,(H,61,71)(H,62,69)/t37-,46+,49-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1057.39 g/mol, XLogP of 9.60, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]ethyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155524818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).