[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C40H59N5O11S — CID 138695513

About [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 138695513) has the molecular formula C40H59N5O11S and a molecular weight of 818.00 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 138695513
• Molecular Formula: C40H59N5O11S
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.39
• IUPAC Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]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(OCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1)N(C)C(=O)O
• InChI: InChI=1S/C40H59N5O11S/c1-27(44(5)39(50)51)35(47)43-33(28-11-7-6-8-12-28)37(48)45-17-10-15-32(45)36-42-31(26-57-36)34(46)29-13-9-14-30(25-29)55-24-23-54-22-21-53-20-19-52-18-16-41-38(49)56-40(2,3)4/h9,13-14,25-28,32-33H,6-8,10-12,15-24H2,1-5H3,(H,41,49)(H,43,47)(H,50,51)/t27-,32-,33-/m0/s1
• InChIKey: HHFLOTNLCCIGGX-GIBUXBDZSA-N
• XLogP: 5.05
• TPSA: 195.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 138695513) is [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

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

The canonical SMILES for [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]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(OCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1)N(C)C(=O)O.

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

The InChIKey is HHFLOTNLCCIGGX-GIBUXBDZSA-N. The full InChI is InChI=1S/C40H59N5O11S/c1-27(44(5)39(50)51)35(47)43-33(28-11-7-6-8-12-28)37(48)45-17-10-15-32(45)36-42-31(26-57-36)34(46)29-13-9-14-30(25-29)55-24-23-54-22-21-53-20-19-52-18-16-41-38(49)56-40(2,3)4/h9,13-14,25-28,32-33H,6-8,10-12,15-24H2,1-5H3,(H,41,49)(H,43,47)(H,50,51)/t27-,32-,33-/m0/s1.

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

[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 818.00 g/mol, XLogP of 5.05, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 138695513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).