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

C59H73N5O10S — CID 162654610

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

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 162654610) has the molecular formula C59H73N5O10S and a molecular weight of 1044.32 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 162654610
• Molecular Formula: C59H73N5O10S
• Molecular Weight: 1044.32 g/mol
• Exact Mass: 1043.51
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1
• InChI: InChI=1S/C59H73N5O10S/c1-5-50(42-14-8-6-9-15-42)54(43-21-25-47(65)26-22-43)44-23-27-48(28-24-44)73-31-30-63(4)53(66)39-72-35-34-70-32-33-71-36-37-74-49-19-12-18-46(38-49)56(67)51-40-75-58(61-51)52-20-13-29-64(52)59(69)55(45-16-10-7-11-17-45)62-57(68)41(2)60-3/h6,8-9,12,14-15,18-19,21-28,38,40-41,45,52,55,60,65H,5,7,10-11,13,16-17,20,29-37,39H2,1-4H3,(H,62,68)/t41-,52-,55-/m0/s1
• InChIKey: ILLYWIKUEZHTSD-PCQDGBDVSA-N
• XLogP: 8.75
• TPSA: 178.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.32
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 162654610) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(C(=O)c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)n3)c2)cc1)c1ccccc1.

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

The InChIKey is ILLYWIKUEZHTSD-PCQDGBDVSA-N. The full InChI is InChI=1S/C59H73N5O10S/c1-5-50(42-14-8-6-9-15-42)54(43-21-25-47(65)26-22-43)44-23-27-48(28-24-44)73-31-30-63(4)53(66)39-72-35-34-70-32-33-71-36-37-74-49-19-12-18-46(38-49)56(67)51-40-75-58(61-51)52-20-13-29-64(52)59(69)55(45-16-10-7-11-17-45)62-57(68)41(2)60-3/h6,8-9,12,14-15,18-19,21-28,38,40-41,45,52,55,60,65H,5,7,10-11,13,16-17,20,29-37,39H2,1-4H3,(H,62,68)/t41-,52-,55-/m0/s1.

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

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1044.32 g/mol, XLogP of 8.75, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 162654610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).