6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate

C55H63N5O8S — CID 140836866

About 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate

6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 140836866) has the molecular formula C55H63N5O8S and a molecular weight of 954.20 g/mol. Its IUPAC name is 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
• PubChem CID: 140836866
• Molecular Formula: C55H63N5O8S
• Molecular Weight: 954.20 g/mol
• Exact Mass: 953.44
• IUPAC Name: 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)OCCC#CCCOCC(=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/C55H63N5O8S/c1-6-47(41-17-11-9-12-18-41)50(42-19-13-10-14-20-42)43-25-27-46(28-26-43)67-32-29-59(5)55(65)68-31-16-8-7-15-30-66-36-49(62)58-51(38(2)3)54(64)60-35-45(61)33-48(60)53(63)56-34-40-21-23-44(24-22-40)52-39(4)57-37-69-52/h9-14,17-28,37-38,45,48,51,61H,6,15-16,29-36H2,1-5H3,(H,56,63)(H,58,62)/b50-47-/t45-,48+,51+/m1/s1
• InChIKey: MRUNLERYPGLDQQ-DQCACIROSA-N
• XLogP: 8.15
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.20
LogP ≤ 5	8.15
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

The IUPAC name of 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate (CID 140836866) is 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)OCCC#CCCOCC(=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 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

The InChIKey is MRUNLERYPGLDQQ-DQCACIROSA-N. The full InChI is InChI=1S/C55H63N5O8S/c1-6-47(41-17-11-9-12-18-41)50(42-19-13-10-14-20-42)43-25-27-46(28-26-43)67-32-29-59(5)55(65)68-31-16-8-7-15-30-66-36-49(62)58-51(38(2)3)54(64)60-35-45(61)33-48(60)53(63)56-34-40-21-23-44(24-22-40)52-39(4)57-37-69-52/h9-14,17-28,37-38,45,48,51,61H,6,15-16,29-36H2,1-5H3,(H,56,63)(H,58,62)/b50-47-/t45-,48+,51+/m1/s1.

What are the key properties of 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate?

6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 954.20 g/mol, XLogP of 8.15, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[(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]-2-oxoethoxy]hex-3-ynyl N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 140836866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).