N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide

C56H68N4O7S — CID 135253481

About N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide (PubChem CID 135253481) has the molecular formula C56H68N4O7S and a molecular weight of 941.25 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide
• PubChem CID: 135253481
• Molecular Formula: C56H68N4O7S
• Molecular Weight: 941.25 g/mol
• Exact Mass: 940.48
• IUPAC Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3sccc3C)cc2)C(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C56H68N4O7S/c1-7-47(40-15-11-10-12-16-40)51(41-23-27-44(61)28-24-41)42-25-29-46(30-26-42)67-33-32-59(6)50(64)18-14-9-8-13-17-49(63)58-53(56(3,4)5)55(66)60-37-45(62)35-48(60)54(65)57-36-39-19-21-43(22-20-39)52-38(2)31-34-68-52/h10-12,15-16,19-31,34,45,48,53,61-62H,7-9,13-14,17-18,32-33,35-37H2,1-6H3,(H,57,65)(H,58,63)/b51-47-/t45-,48+,53-/m1/s1
• InChIKey: VMEJSBLNJAOFMS-CHWAWZQESA-N
• XLogP: 9.79
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.25
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide (CID 135253481) is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3sccc3C)cc2)C(C)(C)C)cc1)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

The InChIKey is VMEJSBLNJAOFMS-CHWAWZQESA-N. The full InChI is InChI=1S/C56H68N4O7S/c1-7-47(40-15-11-10-12-16-40)51(41-23-27-44(61)28-24-41)42-25-29-46(30-26-42)67-33-32-59(6)50(64)18-14-9-8-13-17-49(63)58-53(56(3,4)5)55(66)60-37-45(62)35-48(60)54(65)57-36-39-19-21-43(22-20-39)52-38(2)31-34-68-52/h10-12,15-16,19-31,34,45,48,53,61-62H,7-9,13-14,17-18,32-33,35-37H2,1-6H3,(H,57,65)(H,58,63)/b51-47-/t45-,48+,53-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide has a molecular weight of 941.25 g/mol, XLogP of 9.79, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide is sourced from PubChem (CID 135253481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).