[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C₃₅H₄₈N₄O₁₀S — CID 174216298

About [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 174216298) has the molecular formula C₃₅H₄₈N₄O₁₀S and a molecular weight of 716.85 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 174216298
• Molecular Formula: C₃₅H₄₈N₄O₁₀S
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.31
• IUPAC Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCC=O)c2)cs1)C1CCCCC1)N(C)C(=O)O
• InChI: InChI=1S/C35H48N4O10S/c1-24(38(2)35(44)45)32(42)37-30(25-8-4-3-5-9-25)34(43)39-13-7-12-29(39)33-36-28(23-50-33)31(41)26-10-6-11-27(22-26)49-21-20-48-19-18-47-17-16-46-15-14-40/h6,10-11,14,22-25,29-30H,3-5,7-9,12-13,15-21H2,1-2H3,(H,37,42)(H,44,45)/t24-,29-,30-/m0/s1
• InChIKey: SXZRVJFJNCIYDJ-YDZBWFOPSA-N
• XLogP: 3.73
• TPSA: 173.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 174216298) is [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCC=O)c2)cs1)C1CCCCC1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is SXZRVJFJNCIYDJ-YDZBWFOPSA-N. The full InChI is InChI=1S/C35H48N4O10S/c1-24(38(2)35(44)45)32(42)37-30(25-8-4-3-5-9-25)34(43)39-13-7-12-29(39)33-36-28(23-50-33)31(41)26-10-6-11-27(22-26)49-21-20-48-19-18-47-17-16-46-15-14-40/h6,10-11,14,22-25,29-30H,3-5,7-9,12-13,15-21H2,1-2H3,(H,37,42)(H,44,45)/t24-,29-,30-/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 716.85 g/mol, XLogP of 3.73, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174216298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174216298 — identifiers, structure, computed properties (public domain)

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