2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid

C74H70F3N9O9S — CID 140610458

IUPAC2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCCCc1nc(CSc2ccc(NC(=O)COc3ccc(CN(CC(=O)O)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/C74H70F3N9O9S/c1-7-21-64-78-62(48-96-58-40-41-61(63(43-58)83(6)71(92)95-72(3,4)5)79-65(87)47-94-57-38-34-49(35-39-57)44-84(46-66(88)89)69(90)52-22-20-29-56(42-52)74(75,76)77)67(70(91)93-8-2)85(64)45-50-32-36-51(37-33-50)59-30-18-19-31-60(59)68-80-81-82-86(68)73(53-23-12-9-13-24-53,54-25-14-10-15-26-54)55-27-16-11-17-28-55/h9-20,22-43H,7-8,21,44-48H2,1-6H3,(H,79,87)(H,88,89)
InChIKeyPQMKVOOXWPSVBQ-UHFFFAOYSA-N
MW1318.49 g/mol
LogP14.65
Rot. Bonds25

About 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid

2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid (PubChem CID 140610458) has the molecular formula C74H70F3N9O9S and a molecular weight of 1318.49 g/mol. Its IUPAC name is 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
PubChem CID140610458
Molecular FormulaC74H70F3N9O9S
Molecular Weight1318.49 g/mol
Exact Mass1317.50
IUPAC Name2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid
SMILESCCCc1nc(CSc2ccc(NC(=O)COc3ccc(CN(CC(=O)O)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/C74H70F3N9O9S/c1-7-21-64-78-62(48-96-58-40-41-61(63(43-58)83(6)71(92)95-72(3,4)5)79-65(87)47-94-57-38-34-49(35-39-57)44-84(46-66(88)89)69(90)52-22-20-29-56(42-52)74(75,76)77)67(70(91)93-8-2)85(64)45-50-32-36-51(37-33-50)59-30-18-19-31-60(59)68-80-81-82-86(68)73(53-23-12-9-13-24-53,54-25-14-10-15-26-54)55-27-16-11-17-28-55/h9-20,22-43H,7-8,21,44-48H2,1-6H3,(H,79,87)(H,88,89)
InChIKeyPQMKVOOXWPSVBQ-UHFFFAOYSA-N
XLogP14.65
TPSA213.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.49
LogP ≤ 514.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid (CID 140610458) is 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid is CCCc1nc(CSc2ccc(NC(=O)COc3ccc(CN(CC(=O)O)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 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
The InChIKey is PQMKVOOXWPSVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70F3N9O9S/c1-7-21-64-78-62(48-96-58-40-41-61(63(43-58)83(6)71(92)95-72(3,4)5)79-65(87)47-94-57-38-34-49(35-39-57)44-84(46-66(88)89)69(90)52-22-20-29-56(42-52)74(75,76)77)67(70(91)93-8-2)85(64)45-50-32-36-51(37-33-50)59-30-18-19-31-60(59)68-80-81-82-86(68)73(53-23-12-9-13-24-53,54-25-14-10-15-26-54)55-27-16-11-17-28-55/h9-20,22-43H,7-8,21,44-48H2,1-6H3,(H,79,87)(H,88,89).
What are the key properties of 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid?
2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid has a molecular weight of 1318.49 g/mol, XLogP of 14.65, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[[5-ethoxycarbonyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylsulfanyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]phenyl]methyl-[3-(trifluoromethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 140610458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).