tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C56H73F2N7O10S — CID 154612154

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 154612154) has the molecular formula C56H73F2N7O10S and a molecular weight of 1074.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 154612154
• Molecular Formula: C56H73F2N7O10S
• Molecular Weight: 1074.30 g/mol
• Exact Mass: 1073.51
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C56H73F2N7O10S/c1-37(63(5)55(70)75-56(2,3)4)50(66)61-47(40-20-13-8-14-21-40)53(69)65-26-15-22-44(65)51(67)62-48(45(38-16-9-6-10-17-38)39-18-11-7-12-19-39)52(68)59-25-29-71-32-33-73-34-35-74-49-41(23-24-42(57)46(49)58)43-36-76-54(60-43)64-27-30-72-31-28-64/h6-7,9-12,16-19,23-24,36-37,40,44-45,47-48H,8,13-15,20-22,25-35H2,1-5H3,(H,59,68)(H,61,66)(H,62,67)/t37-,44-,47-,48-/m0/s1
• InChIKey: BGSKFEICNLWWIK-KXBCXFRVSA-N
• XLogP: 7.08
• TPSA: 190.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.30
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 154612154) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is BGSKFEICNLWWIK-KXBCXFRVSA-N. The full InChI is InChI=1S/C56H73F2N7O10S/c1-37(63(5)55(70)75-56(2,3)4)50(66)61-47(40-20-13-8-14-21-40)53(69)65-26-15-22-44(65)51(67)62-48(45(38-16-9-6-10-17-38)39-18-11-7-12-19-39)52(68)59-25-29-71-32-33-73-34-35-74-49-41(23-24-42(57)46(49)58)43-36-76-54(60-43)64-27-30-72-31-28-64/h6-7,9-12,16-19,23-24,36-37,40,44-45,47-48H,8,13-15,20-22,25-35H2,1-5H3,(H,59,68)(H,61,66)(H,62,67)/t37-,44-,47-,48-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1074.30 g/mol, XLogP of 7.08, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 154612154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).