ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate

C29H40N4O4S — CID 166816852

About ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate

ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate (PubChem CID 166816852) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate
• PubChem CID: 166816852
• Molecular Formula: C29H40N4O4S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.28
• IUPAC Name: ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(C2CCCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C2CCCCC2)sc1Cc1ccccc1
• InChI: InChI=1S/C29H40N4O4S/c1-3-37-29(36)25-23(18-20-12-6-4-7-13-20)38-27(32-25)22-16-10-11-17-33(22)28(35)24(31-26(34)19(2)30)21-14-8-5-9-15-21/h4,6-7,12-13,19,21-22,24H,3,5,8-11,14-18,30H2,1-2H3,(H,31,34)/t19-,22?,24-/m0/s1
• InChIKey: POQJGKYTVHTHQH-UIEAFCHPSA-N
• XLogP: 4.38
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate (CID 166816852) is ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CCCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C2CCCCC2)sc1Cc1ccccc1.

What is the InChIKey of ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate?

The InChIKey is POQJGKYTVHTHQH-UIEAFCHPSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-3-37-29(36)25-23(18-20-12-6-4-7-13-20)38-27(32-25)22-16-10-11-17-33(22)28(35)24(31-26(34)19(2)30)21-14-8-5-9-15-21/h4,6-7,12-13,19,21-22,24H,3,5,8-11,14-18,30H2,1-2H3,(H,31,34)/t19-,22?,24-/m0/s1.

What are the key properties of ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate?

ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166816852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).