ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate

C33H47N5O6S — CID 177224502

About ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate

ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate (PubChem CID 177224502) has the molecular formula C33H47N5O6S and a molecular weight of 641.84 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate
• PubChem CID: 177224502
• Molecular Formula: C33H47N5O6S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.32
• IUPAC Name: ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)c2ccc(-c3scnc3C)cc2)CC1
• InChI: InChI=1S/C33H47N5O6S/c1-7-44-32(43)24-12-14-37(15-13-24)18-26(22-8-10-23(11-9-22)28-20(2)34-19-45-28)36-30(41)27-16-25(40)17-38(27)31(42)29(33(4,5)6)35-21(3)39/h8-11,19,24-27,29,40H,7,12-18H2,1-6H3,(H,35,39)(H,36,41)/t25-,26+,27+,29-/m1/s1
• InChIKey: YAPNFHXVOWHZDF-UYIZUTNXSA-N
• XLogP: 3.06
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate (CID 177224502) is ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)c2ccc(-c3scnc3C)cc2)CC1.

What is the InChIKey of ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate?

The InChIKey is YAPNFHXVOWHZDF-UYIZUTNXSA-N. The full InChI is InChI=1S/C33H47N5O6S/c1-7-44-32(43)24-12-14-37(15-13-24)18-26(22-8-10-23(11-9-22)28-20(2)34-19-45-28)36-30(41)27-16-25(40)17-38(27)31(42)29(33(4,5)6)35-21(3)39/h8-11,19,24-27,29,40H,7,12-18H2,1-6H3,(H,35,39)(H,36,41)/t25-,26+,27+,29-/m1/s1.

What are the key properties of ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate?

ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate has a molecular weight of 641.84 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 177224502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).