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

C55H65ClN6O6S — CID 175019190

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

(2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175019190) has the molecular formula C55H65ClN6O6S and a molecular weight of 973.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]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-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175019190
• Molecular Formula: C55H65ClN6O6S
• Molecular Weight: 973.68 g/mol
• Exact Mass: 972.44
• IUPAC Name: (2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCC(=O)N2CCN(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H65ClN6O6S/c1-38-51(69-37-58-38)43-20-18-39(19-21-43)35-57-53(66)47-34-44(63)36-62(47)54(67)52(55(2,3)4)59-48(64)16-11-17-49(65)61-30-28-60(29-31-61)32-33-68-45-24-22-42(23-25-45)50(41-14-9-6-10-15-41)46(26-27-56)40-12-7-5-8-13-40/h5-10,12-15,18-25,37,44,47,52,63H,11,16-17,26-36H2,1-4H3,(H,57,66)(H,59,64)/b50-46-/t44-,47+,52?/m1/s1
• InChIKey: SSBNEOBAYSRUMR-UEUWDQFMSA-N
• XLogP: 8.21
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.68
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]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-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175019190) is (2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]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-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]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-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCC(=O)N2CCN(CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)CC2)C(C)(C)C)cc1.

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

The InChIKey is SSBNEOBAYSRUMR-UEUWDQFMSA-N. The full InChI is InChI=1S/C55H65ClN6O6S/c1-38-51(69-37-58-38)43-20-18-39(19-21-43)35-57-53(66)47-34-44(63)36-62(47)54(67)52(55(2,3)4)59-48(64)16-11-17-49(65)61-30-28-60(29-31-61)32-33-68-45-24-22-42(23-25-45)50(41-14-9-6-10-15-41)46(26-27-56)40-12-7-5-8-13-40/h5-10,12-15,18-25,37,44,47,52,63H,11,16-17,26-36H2,1-4H3,(H,57,66)(H,59,64)/b50-46-/t44-,47+,52?/m1/s1.

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

(2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]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 973.68 g/mol, XLogP of 8.21, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[5-[4-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoyl]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 175019190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).