tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C46H71N5O12S — CID 156874053

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 156874053) has the molecular formula C46H71N5O12S and a molecular weight of 918.16 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]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-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 156874053
• Molecular Formula: C46H71N5O12S
• Molecular Weight: 918.16 g/mol
• Exact Mass: 917.48
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]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]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H71N5O12S/c1-32(50(8)44(56)63-46(5,6)7)40(53)49-38(33-14-10-9-11-15-33)42(54)51-20-13-18-37(51)41-48-36(31-64-41)39(52)34-16-12-17-35(30-34)61-29-28-60-27-26-59-25-24-58-23-22-57-21-19-47-43(55)62-45(2,3)4/h12,16-17,30-33,37-38H,9-11,13-15,18-29H2,1-8H3,(H,47,55)(H,49,53)/t32-,37-,38-/m0/s1
• InChIKey: WKRUWCAOOOIMAT-VUVDHCLXSA-N
• XLogP: 6.33
• TPSA: 193.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.16
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]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-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 156874053) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]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-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]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-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]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]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c2)cs1)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-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is WKRUWCAOOOIMAT-VUVDHCLXSA-N. The full InChI is InChI=1S/C46H71N5O12S/c1-32(50(8)44(56)63-46(5,6)7)40(53)49-38(33-14-10-9-11-15-33)42(54)51-20-13-18-37(51)41-48-36(31-64-41)39(52)34-16-12-17-35(30-34)61-29-28-60-27-26-59-25-24-58-23-22-57-21-19-47-43(55)62-45(2,3)4/h12,16-17,30-33,37-38H,9-11,13-15,18-29H2,1-8H3,(H,47,55)(H,49,53)/t32-,37-,38-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 918.16 g/mol, XLogP of 6.33, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 156874053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).