tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C89H122FN9O18 — CID 169300125

IUPACtert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@](C)(N)Cc2ccccc2F)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C89H122FN9O18/c1-20-58-49-64(109-17)42-44-66(58)59-34-30-57(31-35-59)48-70(95-80(104)71(51-75(101)116-87(9,10)11)96-81(105)72(53-114-85(3,4)5)97-82(106)76(55(2)115-86(6,7)8)99-83(107)89(15,91)52-61-27-21-22-28-68(61)90)79(103)94-69(29-25-26-56-32-38-62(39-33-56)112-47-24-23-46-93-84(108)117-88(12,13)14)78(102)98-77(67-45-43-65(110-18)50-73(67)111-19)60-36-40-63(41-37-60)113-54-74(100)92-16/h21-22,27-28,30-45,49-50,55,69-72,76-77H,20,23-26,29,46-48,51-54,91H2,1-19H3,(H,92,100)(H,93,108)(H,94,103)(H,95,104)(H,96,105)(H,97,106)(H,98,102)(H,99,107)/t55-,69+,70+,71?,72?,76+,77?,89+/m1/s1
InChIKeyJCWKDSVZEAXPFK-CSGXUYFCSA-N
MW1625.00 g/mol
LogP10.50
Rot. Bonds42

About tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 169300125) has the molecular formula C89H122FN9O18 and a molecular weight of 1625.00 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID169300125
Molecular FormulaC89H122FN9O18
Molecular Weight1625.00 g/mol
Exact Mass1623.89
IUPAC Nametert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@](C)(N)Cc2ccccc2F)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C89H122FN9O18/c1-20-58-49-64(109-17)42-44-66(58)59-34-30-57(31-35-59)48-70(95-80(104)71(51-75(101)116-87(9,10)11)96-81(105)72(53-114-85(3,4)5)97-82(106)76(55(2)115-86(6,7)8)99-83(107)89(15,91)52-61-27-21-22-28-68(61)90)79(103)94-69(29-25-26-56-32-38-62(39-33-56)112-47-24-23-46-93-84(108)117-88(12,13)14)78(102)98-77(67-45-43-65(110-18)50-73(67)111-19)60-36-40-63(41-37-60)113-54-74(100)92-16/h21-22,27-28,30-45,49-50,55,69-72,76-77H,20,23-26,29,46-48,51-54,91H2,1-19H3,(H,92,100)(H,93,108)(H,94,103)(H,95,104)(H,96,105)(H,97,106)(H,98,102)(H,99,107)/t55-,69+,70+,71?,72?,76+,77?,89+/m1/s1
InChIKeyJCWKDSVZEAXPFK-CSGXUYFCSA-N
XLogP10.50
TPSA358.96 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001625.00
LogP ≤ 510.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 169300125) is tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@](C)(N)Cc2ccccc2F)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCc2ccc(OCCCCNC(=O)OC(C)(C)C)cc2)C(=O)NC(c2ccc(OCC(=O)NC)cc2)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is JCWKDSVZEAXPFK-CSGXUYFCSA-N. The full InChI is InChI=1S/C89H122FN9O18/c1-20-58-49-64(109-17)42-44-66(58)59-34-30-57(31-35-59)48-70(95-80(104)71(51-75(101)116-87(9,10)11)96-81(105)72(53-114-85(3,4)5)97-82(106)76(55(2)115-86(6,7)8)99-83(107)89(15,91)52-61-27-21-22-28-68(61)90)79(103)94-69(29-25-26-56-32-38-62(39-33-56)112-47-24-23-46-93-84(108)117-88(12,13)14)78(102)98-77(67-45-43-65(110-18)50-73(67)111-19)60-36-40-63(41-37-60)113-54-74(100)92-16/h21-22,27-28,30-45,49-50,55,69-72,76-77H,20,23-26,29,46-48,51-54,91H2,1-19H3,(H,92,100)(H,93,108)(H,94,103)(H,95,104)(H,96,105)(H,97,106)(H,98,102)(H,99,107)/t55-,69+,70+,71?,72?,76+,77?,89+/m1/s1.
What are the key properties of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1625.00 g/mol, XLogP of 10.50, 42 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2,4-dimethoxyphenyl)-[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]amino]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 169300125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).