9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate

C44H52N4O8S — CID 158391934

About 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate

9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate (PubChem CID 158391934) has the molecular formula C44H52N4O8S and a molecular weight of 796.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate
• PubChem CID: 158391934
• Molecular Formula: C44H52N4O8S
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.35
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)cc1
• InChI: InChI=1S/C44H52N4O8S/c1-28-40(57-27-46-28)30-17-15-29(16-18-30)23-45-42(52)37-22-31(49)24-48(37)43(53)41(44(2,3)4)47-38(50)26-55-21-20-54-19-9-14-39(51)56-25-36-34-12-7-5-10-32(34)33-11-6-8-13-35(33)36/h5-8,10-13,15-18,27,31,36-37,41,49H,9,14,19-26H2,1-4H3,(H,45,52)(H,47,50)/t31-,37+,41-/m1/s1
• InChIKey: GXBKAHOHHDGRJX-SPVIJIGUSA-N
• XLogP: 5.40
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate (CID 158391934) is 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate?

The InChIKey is GXBKAHOHHDGRJX-SPVIJIGUSA-N. The full InChI is InChI=1S/C44H52N4O8S/c1-28-40(57-27-46-28)30-17-15-29(16-18-30)23-45-42(52)37-22-31(49)24-48(37)43(53)41(44(2,3)4)47-38(50)26-55-21-20-54-19-9-14-39(51)56-25-36-34-12-7-5-10-32(34)33-11-6-8-13-35(33)36/h5-8,10-13,15-18,27,31,36-37,41,49H,9,14,19-26H2,1-4H3,(H,45,52)(H,47,50)/t31-,37+,41-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate?

9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate has a molecular weight of 796.99 g/mol, XLogP of 5.40, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]butanoate is sourced from PubChem (CID 158391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).