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

C55H67N5O9S — CID 134184028

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

(2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134184028) has the molecular formula C55H67N5O9S and a molecular weight of 974.23 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134184028
• Molecular Formula: C55H67N5O9S
• Molecular Weight: 974.23 g/mol
• Exact Mass: 973.47
• IUPAC Name: (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCOCCOCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C55H67N5O9S/c1-7-46(40-14-10-8-11-15-40)50(41-16-12-9-13-17-41)42-22-24-45(25-23-42)69-27-26-59(6)49(63)36-68-31-29-66-28-30-67-35-48(62)58-52(55(3,4)5)54(65)60-34-44(61)32-47(60)53(64)56-33-39-18-20-43(21-19-39)51-38(2)57-37-70-51/h8-25,37,44,47,52,61H,7,26-36H2,1-6H3,(H,56,64)(H,58,62)/b50-46-/t44-,47+,52?/m1/s1
• InChIKey: LNXKMSSAUKUTAM-UEUWDQFMSA-N
• XLogP: 7.18
• TPSA: 168.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.23
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134184028) is (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)COCCOCCOCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1.

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

The InChIKey is LNXKMSSAUKUTAM-UEUWDQFMSA-N. The full InChI is InChI=1S/C55H67N5O9S/c1-7-46(40-14-10-8-11-15-40)50(41-16-12-9-13-17-41)42-22-24-45(25-23-42)69-27-26-59(6)49(63)36-68-31-29-66-28-30-67-35-48(62)58-52(55(3,4)5)54(65)60-34-44(61)32-47(60)53(64)56-33-39-18-20-43(21-19-39)51-38(2)57-37-70-51/h8-25,37,44,47,52,61H,7,26-36H2,1-6H3,(H,56,64)(H,58,62)/b50-46-/t44-,47+,52?/m1/s1.

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

(2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 974.23 g/mol, XLogP of 7.18, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[2-[2-[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134184028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).