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

C38H55N5O10S — CID 166771972

About [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 166771972) has the molecular formula C38H55N5O10S and a molecular weight of 773.95 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 166771972
• Molecular Formula: C38H55N5O10S
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.37
• IUPAC Name: [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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(OCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1)N(C)C(=O)O
• InChI: InChI=1S/C38H55N5O10S/c1-25(42(5)37(48)49)33(45)41-31(26-11-7-6-8-12-26)35(46)43-17-10-15-30(43)34-40-29(24-54-34)32(44)27-13-9-14-28(23-27)52-22-21-51-20-19-50-18-16-39-36(47)53-38(2,3)4/h9,13-14,23-26,30-31H,6-8,10-12,15-22H2,1-5H3,(H,39,47)(H,41,45)(H,48,49)/t25-,30+,31-/m0/s1
• InChIKey: RZQHTOGAIZJDMF-RVQNBHMFSA-N
• XLogP: 5.04
• TPSA: 185.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.95
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 166771972) is [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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(OCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1)N(C)C(=O)O.

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

The InChIKey is RZQHTOGAIZJDMF-RVQNBHMFSA-N. The full InChI is InChI=1S/C38H55N5O10S/c1-25(42(5)37(48)49)33(45)41-31(26-11-7-6-8-12-26)35(46)43-17-10-15-30(43)34-40-29(24-54-34)32(44)27-13-9-14-28(23-27)52-22-21-51-20-19-50-18-16-39-36(47)53-38(2,3)4/h9,13-14,23-26,30-31H,6-8,10-12,15-22H2,1-5H3,(H,39,47)(H,41,45)(H,48,49)/t25-,30+,31-/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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 773.95 g/mol, XLogP of 5.04, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-cyclohexyl-2-[(2R)-2-[4-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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 166771972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).