(2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H65N5O8S — CID 140836756

About (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 140836756) has the molecular formula C55H65N5O8S and a molecular weight of 956.22 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 140836756
• Molecular Formula: C55H65N5O8S
• Molecular Weight: 956.22 g/mol
• Exact Mass: 955.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)COCC/C=C/COCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C55H65N5O8S/c1-6-47(41-16-10-7-11-17-41)51(42-18-12-8-13-19-42)43-24-26-46(27-25-43)68-31-28-59(5)50(63)36-67-30-15-9-14-29-66-35-49(62)58-52(38(2)3)55(65)60-34-45(61)32-48(60)54(64)56-33-40-20-22-44(23-21-40)53-39(4)57-37-69-53/h7-14,16-27,37-38,45,48,52,61H,6,15,28-36H2,1-5H3,(H,56,64)(H,58,62)/b14-9+,51-47-/t45-,48+,52+/m1/s1
• InChIKey: RYSRGRKSSPOMLR-UPSXUKPMSA-N
• XLogP: 7.72
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.22
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 140836756) is (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)COCC/C=C/COCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)cc1)c1ccccc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is RYSRGRKSSPOMLR-UPSXUKPMSA-N. The full InChI is InChI=1S/C55H65N5O8S/c1-6-47(41-16-10-7-11-17-41)51(42-18-12-8-13-19-42)43-24-26-46(27-25-43)68-31-28-59(5)50(63)36-67-30-15-9-14-29-66-35-49(62)58-52(38(2)3)55(65)60-34-45(61)32-48(60)54(64)56-33-40-20-22-44(23-21-40)53-39(4)57-37-69-53/h7-14,16-27,37-38,45,48,52,61H,6,15,28-36H2,1-5H3,(H,56,64)(H,58,62)/b14-9+,51-47-/t45-,48+,52+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 956.22 g/mol, XLogP of 7.72, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[(E)-5-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]pent-2-enoxy]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140836756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).