ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C76H74F3N9O9S — CID 89496671

IUPACethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(CSc2ccc(NC(=O)COc3ccc(CN(CC(=O)OCC)C(=O)c4cccc(C(F)(F)F)c4)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C76H74F3N9O9S/c1-8-23-66-80-64(50-98-60-42-43-63(65(45-60)85(7)73(93)97-74(4,5)6)81-67(89)49-96-59-40-36-51(37-41-59)46-86(48-68(90)94-9-2)71(91)54-24-22-31-58(44-54)76(77,78)79)69(72(92)95-10-3)87(66)47-52-34-38-53(39-35-52)61-32-20-21-33-62(61)70-82-83-84-88(70)75(55-25-14-11-15-26-55,56-27-16-12-17-28-56)57-29-18-13-19-30-57/h11-22,24-45H,8-10,23,46-50H2,1-7H3,(H,81,89)
InChIKeyVNURNTFXBJSRAA-UHFFFAOYSA-N
MW1346.54 g/mol
LogP15.13
Rot. Bonds26

About ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89496671) has the molecular formula C76H74F3N9O9S and a molecular weight of 1346.54 g/mol. Its IUPAC name is ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID89496671
Molecular FormulaC76H74F3N9O9S
Molecular Weight1346.54 g/mol
Exact Mass1345.53
IUPAC Nameethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(CSc2ccc(NC(=O)COc3ccc(CN(CC(=O)OCC)C(=O)c4cccc(C(F)(F)F)c4)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C76H74F3N9O9S/c1-8-23-66-80-64(50-98-60-42-43-63(65(45-60)85(7)73(93)97-74(4,5)6)81-67(89)49-96-59-40-36-51(37-41-59)46-86(48-68(90)94-9-2)71(91)54-24-22-31-58(44-54)76(77,78)79)69(72(92)95-10-3)87(66)47-52-34-38-53(39-35-52)61-32-20-21-33-62(61)70-82-83-84-88(70)75(55-25-14-11-15-26-55,56-27-16-12-17-28-56)57-29-18-13-19-30-57/h11-22,24-45H,8-10,23,46-50H2,1-7H3,(H,81,89)
InChIKeyVNURNTFXBJSRAA-UHFFFAOYSA-N
XLogP15.13
TPSA202.20 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.54
LogP ≤ 515.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89496671) is ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CSc2ccc(NC(=O)COc3ccc(CN(CC(=O)OCC)C(=O)c4cccc(C(F)(F)F)c4)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is VNURNTFXBJSRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H74F3N9O9S/c1-8-23-66-80-64(50-98-60-42-43-63(65(45-60)85(7)73(93)97-74(4,5)6)81-67(89)49-96-59-40-36-51(37-41-59)46-86(48-68(90)94-9-2)71(91)54-24-22-31-58(44-54)76(77,78)79)69(72(92)95-10-3)87(66)47-52-34-38-53(39-35-52)61-32-20-21-33-62(61)70-82-83-84-88(70)75(55-25-14-11-15-26-55,56-27-16-12-17-28-56)57-29-18-13-19-30-57/h11-22,24-45H,8-10,23,46-50H2,1-7H3,(H,81,89).
What are the key properties of ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 1346.54 g/mol, XLogP of 15.13, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[[2-[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89496671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).