ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate

C38H50N4O6S — CID 170976737

About ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate

ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate (PubChem CID 170976737) has the molecular formula C38H50N4O6S and a molecular weight of 690.91 g/mol. Its IUPAC name is ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate
• PubChem CID: 170976737
• Molecular Formula: C38H50N4O6S
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.35
• IUPAC Name: ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate
• SMILES: CCOC(=O)CCCCc1cccc(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1
• InChI: InChI=1S/C38H50N4O6S/c1-7-48-33(45)14-9-8-11-26-12-10-13-27(19-26)20-32(44)41-35(38(4,5)6)37(47)42-22-30(43)21-31(42)36(46)40-24(2)28-15-17-29(18-16-28)34-25(3)39-23-49-34/h10,12-13,15-19,23-24,30-31,35,43H,7-9,11,14,20-22H2,1-6H3,(H,40,46)(H,41,44)/t24-,30+,31-,35+/m0/s1
• InChIKey: YWADURGOFZXTDZ-CMOVDQOUSA-N
• XLogP: 5.31
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate?

The IUPAC name of ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate (CID 170976737) is ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate.

What is the SMILES notation for ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate?

The canonical SMILES for ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate is CCOC(=O)CCCCc1cccc(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1.

What is the InChIKey of ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate?

The InChIKey is YWADURGOFZXTDZ-CMOVDQOUSA-N. The full InChI is InChI=1S/C38H50N4O6S/c1-7-48-33(45)14-9-8-11-26-12-10-13-27(19-26)20-32(44)41-35(38(4,5)6)37(47)42-22-30(43)21-31(42)36(46)40-24(2)28-15-17-29(18-16-28)34-25(3)39-23-49-34/h10,12-13,15-19,23-24,30-31,35,43H,7-9,11,14,20-22H2,1-6H3,(H,40,46)(H,41,44)/t24-,30+,31-,35+/m0/s1.

What are the key properties of ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate?

ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate has a molecular weight of 690.91 g/mol, XLogP of 5.31, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl]pentanoate is sourced from PubChem (CID 170976737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).