ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate

C34H48N4O6S — CID 170329929

About ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate

ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate (PubChem CID 170329929) has the molecular formula C34H48N4O6S and a molecular weight of 640.85 g/mol. Its IUPAC name is ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate
• PubChem CID: 170329929
• Molecular Formula: C34H48N4O6S
• Molecular Weight: 640.85 g/mol
• Exact Mass: 640.33
• IUPAC Name: ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCC(C(=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)CC1
• InChI: InChI=1S/C34H48N4O6S/c1-7-44-28(40)16-22-8-10-25(11-9-22)31(41)37-30(34(4,5)6)33(43)38-18-26(39)17-27(38)32(42)36-20(2)23-12-14-24(15-13-23)29-21(3)35-19-45-29/h12-15,19-20,22,25-27,30,39H,7-11,16-18H2,1-6H3,(H,36,42)(H,37,41)/t20-,22?,25?,26+,27-,30+/m0/s1
• InChIKey: YYAHDULFOIQJBW-SDJPWEJWSA-N
• XLogP: 4.55
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.85
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate (CID 170329929) is ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(C(=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)CC1.

What is the InChIKey of ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate?

The InChIKey is YYAHDULFOIQJBW-SDJPWEJWSA-N. The full InChI is InChI=1S/C34H48N4O6S/c1-7-44-28(40)16-22-8-10-25(11-9-22)31(41)37-30(34(4,5)6)33(43)38-18-26(39)17-27(38)32(42)36-20(2)23-12-14-24(15-13-23)29-21(3)35-19-45-29/h12-15,19-20,22,25-27,30,39H,7-11,16-18H2,1-6H3,(H,36,42)(H,37,41)/t20-,22?,25?,26+,27-,30+/m0/s1.

What are the key properties of ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate?

ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate has a molecular weight of 640.85 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[(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]carbamoyl]cyclohexyl]acetate is sourced from PubChem (CID 170329929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).