tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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

C99H140FN11O21 — CID 169300207

IUPACtert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)[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/C99H140FN11O21/c1-24-64-53-70(123-21)46-48-72(64)65-38-34-63(35-39-65)52-76(87(116)104-75(33-29-30-62-36-42-68(43-37-62)126-51-28-27-50-103-93(122)132-98(16,17)18)86(115)109-85(73-49-47-71(124-22)54-79(73)125-23)66-40-44-69(45-41-66)127-59-81(113)102-20)105-88(117)77(55-82(114)131-97(13,14)15)106-89(118)78(58-128-94(4,5)6)107-90(119)83(60(2)129-95(7,8)9)110-92(121)99(19,56-67-31-25-26-32-74(67)100)111-91(120)84(108-80(112)57-101)61(3)130-96(10,11)12/h25-26,31-32,34-49,53-54,60-61,75-78,83-85H,24,27-30,33,50-52,55-59,101H2,1-23H3,(H,102,113)(H,103,122)(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,112)(H,109,115)(H,110,121)(H,111,120)/t60-,61-,75+,76+,77?,78?,83+,84+,85?,99+/m1/s1
InChIKeyCCNKJRSYBYELNY-FFMGXJNISA-N
MW1839.26 g/mol
LogP10.30
Rot. Bonds48

About tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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 169300207) has the molecular formula C99H140FN11O21 and a molecular weight of 1839.26 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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 CID169300207
Molecular FormulaC99H140FN11O21
Molecular Weight1839.26 g/mol
Exact Mass1838.02
IUPAC Nametert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)[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/C99H140FN11O21/c1-24-64-53-70(123-21)46-48-72(64)65-38-34-63(35-39-65)52-76(87(116)104-75(33-29-30-62-36-42-68(43-37-62)126-51-28-27-50-103-93(122)132-98(16,17)18)86(115)109-85(73-49-47-71(124-22)54-79(73)125-23)66-40-44-69(45-41-66)127-59-81(113)102-20)105-88(117)77(55-82(114)131-97(13,14)15)106-89(118)78(58-128-94(4,5)6)107-90(119)83(60(2)129-95(7,8)9)110-92(121)99(19,56-67-31-25-26-32-74(67)100)111-91(120)84(108-80(112)57-101)61(3)130-96(10,11)12/h25-26,31-32,34-49,53-54,60-61,75-78,83-85H,24,27-30,33,50-52,55-59,101H2,1-23H3,(H,102,113)(H,103,122)(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,112)(H,109,115)(H,110,121)(H,111,120)/t60-,61-,75+,76+,77?,78?,83+,84+,85?,99+/m1/s1
InChIKeyCCNKJRSYBYELNY-FFMGXJNISA-N
XLogP10.30
TPSA426.39 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.26
LogP ≤ 510.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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 169300207) is tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)OC(C)(C)C)[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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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 CCNKJRSYBYELNY-FFMGXJNISA-N. The full InChI is InChI=1S/C99H140FN11O21/c1-24-64-53-70(123-21)46-48-72(64)65-38-34-63(35-39-65)52-76(87(116)104-75(33-29-30-62-36-42-68(43-37-62)126-51-28-27-50-103-93(122)132-98(16,17)18)86(115)109-85(73-49-47-71(124-22)54-79(73)125-23)66-40-44-69(45-41-66)127-59-81(113)102-20)105-88(117)77(55-82(114)131-97(13,14)15)106-89(118)78(58-128-94(4,5)6)107-90(119)83(60(2)129-95(7,8)9)110-92(121)99(19,56-67-31-25-26-32-74(67)100)111-91(120)84(108-80(112)57-101)61(3)130-96(10,11)12/h25-26,31-32,34-49,53-54,60-61,75-78,83-85H,24,27-30,33,50-52,55-59,101H2,1-23H3,(H,102,113)(H,103,122)(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,112)(H,109,115)(H,110,121)(H,111,120)/t60-,61-,75+,76+,77?,78?,83+,84+,85?,99+/m1/s1.
What are the key properties of tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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 1839.26 g/mol, XLogP of 10.30, 48 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]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 169300207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).