tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate

C40H64N6O14 — CID 139983451

IUPACtert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OCCCCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C40H64N6O14/c1-37(2,3)57-33(49)43-21-27(41-23-43)19-29(45(25-53-13)35(51)59-39(7,8)9)31(47)55-17-15-16-18-56-32(48)30(46(26-54-14)36(52)60-40(10,11)12)20-28-22-44(24-42-28)34(50)58-38(4,5)6/h21-24,29-30H,15-20,25-26H2,1-14H3/t29-,30-/m0/s1
InChIKeyIJPPIZGYJNUSPM-KYJUHHDHSA-N
MW852.98 g/mol
LogP5.72
Rot. Bonds17

About tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 139983451) has the molecular formula C40H64N6O14 and a molecular weight of 852.98 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate
PubChem CID139983451
Molecular FormulaC40H64N6O14
Molecular Weight852.98 g/mol
Exact Mass852.45
IUPAC Nametert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OCCCCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C40H64N6O14/c1-37(2,3)57-33(49)43-21-27(41-23-43)19-29(45(25-53-13)35(51)59-39(7,8)9)31(47)55-17-15-16-18-56-32(48)30(46(26-54-14)36(52)60-40(10,11)12)20-28-22-44(24-42-28)34(50)58-38(4,5)6/h21-24,29-30H,15-20,25-26H2,1-14H3/t29-,30-/m0/s1
InChIKeyIJPPIZGYJNUSPM-KYJUHHDHSA-N
XLogP5.72
TPSA218.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.98
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate (CID 139983451) is tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate is COCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OCCCCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)cn1)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate?
The InChIKey is IJPPIZGYJNUSPM-KYJUHHDHSA-N. The full InChI is InChI=1S/C40H64N6O14/c1-37(2,3)57-33(49)43-21-27(41-23-43)19-29(45(25-53-13)35(51)59-39(7,8)9)31(47)55-17-15-16-18-56-32(48)30(46(26-54-14)36(52)60-40(10,11)12)20-28-22-44(24-42-28)34(50)58-38(4,5)6/h21-24,29-30H,15-20,25-26H2,1-14H3/t29-,30-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate?
tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 852.98 g/mol, XLogP of 5.72, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoyl]oxybutoxy]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 139983451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).