N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C61H77N5O11S — CID 134418070

About N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 134418070) has the molecular formula C61H77N5O11S and a molecular weight of 1088.38 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 134418070
• Molecular Formula: C61H77N5O11S
• Molecular Weight: 1088.38 g/mol
• Exact Mass: 1087.53
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)C(C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1
• InChI: InChI=1S/C61H77N5O11S/c1-5-52(44-14-8-6-9-15-44)56(45-21-25-49(67)26-22-45)46-23-27-50(28-24-46)76-31-30-65(4)55(68)41-75-37-36-73-33-32-72-34-35-74-38-39-77-51-19-12-18-48(40-51)58(69)53-42-78-60(63-53)54-20-13-29-66(54)61(71)57(47-16-10-7-11-17-47)64-59(70)43(2)62-3/h6,8-9,12,14-15,18-19,21-28,40,42-43,47,54,57,62,67H,5,7,10-11,13,16-17,20,29-39,41H2,1-4H3,(H,64,70)/b56-52-/t43?,54-,57-/m0/s1
• InChIKey: JIPAPNHLQXGBJF-DAGPPZDXSA-N
• XLogP: 8.77
• TPSA: 187.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.38
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 134418070) is N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)C(C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is JIPAPNHLQXGBJF-DAGPPZDXSA-N. The full InChI is InChI=1S/C61H77N5O11S/c1-5-52(44-14-8-6-9-15-44)56(45-21-25-49(67)26-22-45)46-23-27-50(28-24-46)76-31-30-65(4)55(68)41-75-37-36-73-33-32-72-34-35-74-38-39-77-51-19-12-18-48(40-51)58(69)53-42-78-60(63-53)54-20-13-29-66(54)61(71)57(47-16-10-7-11-17-47)64-59(70)43(2)62-3/h6,8-9,12,14-15,18-19,21-28,40,42-43,47,54,57,62,67H,5,7,10-11,13,16-17,20,29-39,41H2,1-4H3,(H,64,70)/b56-52-/t43?,54-,57-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1088.38 g/mol, XLogP of 8.77, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 134418070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).