(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide

C27H43N5O5S2 — CID 15515689

About (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 15515689) has the molecular formula C27H43N5O5S2 and a molecular weight of 581.81 g/mol. Its IUPAC name is (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 15515689
• Molecular Formula: C27H43N5O5S2
• Molecular Weight: 581.81 g/mol
• Exact Mass: 581.27
• IUPAC Name: (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)c1nccs1
• InChI: InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21?,22-,23+/m1/s1
• InChIKey: QKNLMIPXSWFEPI-NRSZHQCHSA-N
• XLogP: 2.47
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.81
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide (CID 15515689) is (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide is CCS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCNCC1)C(=O)c1nccs1.

What is the InChIKey of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QKNLMIPXSWFEPI-NRSZHQCHSA-N. The full InChI is InChI=1S/C27H43N5O5S2/c1-2-39(36,37)31-22(18-19-7-4-3-5-8-19)27(35)32-15-6-9-23(32)25(34)30-21(17-20-10-12-28-13-11-20)24(33)26-29-14-16-38-26/h14,16,19-23,28,31H,2-13,15,17-18H2,1H3,(H,30,34)/t21?,22-,23+/m1/s1.

What are the key properties of (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 581.81 g/mol, XLogP of 2.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]-N-[1-oxo-3-piperidin-4-yl-1-(1,3-thiazol-2-yl)propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15515689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).