[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate

C56H61N5O7S — CID 140836750

About [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate

[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 140836750) has the molecular formula C56H61N5O7S and a molecular weight of 948.20 g/mol. Its IUPAC name is [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
• PubChem CID: 140836750
• Molecular Formula: C56H61N5O7S
• Molecular Weight: 948.20 g/mol
• Exact Mass: 947.43
• IUPAC Name: [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)Oc2ccc(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)C)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C56H61N5O7S/c1-6-48(41-13-9-7-10-14-41)51(42-15-11-8-12-16-42)43-24-28-46(29-25-43)67-32-31-60(5)56(66)68-47-26-19-39(20-27-47)21-30-50(63)59-52(37(2)3)55(65)61-35-45(62)33-49(61)54(64)57-34-40-17-22-44(23-18-40)53-38(4)58-36-69-53/h7-20,22-29,36-37,45,49,52,62H,6,21,30-35H2,1-5H3,(H,57,64)(H,59,63)/b51-48-/t45-,49+,52+/m1/s1
• InChIKey: MSWKKVHFVUQMCK-PBZXAVFBSA-N
• XLogP: 9.35
• TPSA: 150.40 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	948.20
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate (CID 140836750) is [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)Oc2ccc(CCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)C)cc2)cc1)c1ccccc1.

What is the InChIKey of [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

The InChIKey is MSWKKVHFVUQMCK-PBZXAVFBSA-N. The full InChI is InChI=1S/C56H61N5O7S/c1-6-48(41-13-9-7-10-14-41)51(42-15-11-8-12-16-42)43-24-28-46(29-25-43)67-32-31-60(5)56(66)68-47-26-19-39(20-27-47)21-30-50(63)59-52(37(2)3)55(65)61-35-45(62)33-49(61)54(64)57-34-40-17-22-44(23-18-40)53-38(4)58-36-69-53/h7-20,22-29,36-37,45,49,52,62H,6,21,30-35H2,1-5H3,(H,57,64)(H,59,63)/b51-48-/t45-,49+,52+/m1/s1.

What are the key properties of [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

[4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 948.20 g/mol, XLogP of 9.35, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 140836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).