methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C146H160N4O32 — CID 159859932

IUPACmethyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCCOc1ccc(COc2ccc(COc3cc(COc4ccc(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)OC)cc4)cc(OCc4ccc(OCc5ccc(OCC)cc5)c(OCc5ccc(OCC)cc5)c4)c3)cc2OCc2ccc(OCC)cc2)cc1.COC(=O)C(C)NC(=O)C(Cc1ccc(OCc2cc(OCc3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)cc(OCc3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C75H84N2O16.C71H76N2O16/c1-10-82-60-28-16-53(17-29-60)44-89-68-36-24-57(41-70(68)91-46-55-20-32-62(33-21-55)84-12-3)48-87-65-38-59(50-86-64-26-14-52(15-27-64)40-67(77-74(80)93-75(6,7)8)72(78)76-51(5)73(79)81-9)39-66(43-65)88-49-58-25-37-69(90-45-54-18-30-61(31-19-54)83-11-2)71(42-58)92-47-56-22-34-63(35-23-56)85-13-4;1-47(69(75)81-9)72-68(74)63(73-70(76)89-71(2,3)4)36-48-10-30-60(31-11-48)82-46-55-34-61(83-44-53-20-32-64(85-40-49-12-22-56(77-5)23-13-49)66(37-53)87-42-51-16-26-58(79-7)27-17-51)39-62(35-55)84-45-54-21-33-65(86-41-50-14-24-57(78-6)25-15-50)67(38-54)88-43-52-18-28-59(80-8)29-19-52/h14-39,41-43,51,67H,10-13,40,44-50H2,1-9H3,(H,76,78)(H,77,80);10-35,37-39,47,63H,36,40-46H2,1-9H3,(H,72,74)(H,73,76)
InChIKeyNRABUPGQBZCWKT-UHFFFAOYSA-N
MW2482.88 g/mol
LogP27.34
Rot. Bonds66

About methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 159859932) has the molecular formula C146H160N4O32 and a molecular weight of 2482.88 g/mol. Its IUPAC name is methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID159859932
Molecular FormulaC146H160N4O32
Molecular Weight2482.88 g/mol
Exact Mass2481.10
IUPAC Namemethyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCCOc1ccc(COc2ccc(COc3cc(COc4ccc(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)OC)cc4)cc(OCc4ccc(OCc5ccc(OCC)cc5)c(OCc5ccc(OCC)cc5)c4)c3)cc2OCc2ccc(OCC)cc2)cc1.COC(=O)C(C)NC(=O)C(Cc1ccc(OCc2cc(OCc3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)cc(OCc3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C75H84N2O16.C71H76N2O16/c1-10-82-60-28-16-53(17-29-60)44-89-68-36-24-57(41-70(68)91-46-55-20-32-62(33-21-55)84-12-3)48-87-65-38-59(50-86-64-26-14-52(15-27-64)40-67(77-74(80)93-75(6,7)8)72(78)76-51(5)73(79)81-9)39-66(43-65)88-49-58-25-37-69(90-45-54-18-30-61(31-19-54)83-11-2)71(42-58)92-47-56-22-34-63(35-23-56)85-13-4;1-47(69(75)81-9)72-68(74)63(73-70(76)89-71(2,3)4)36-48-10-30-60(31-11-48)82-46-55-34-61(83-44-53-20-32-64(85-40-49-12-22-56(77-5)23-13-49)66(37-53)87-42-51-16-26-58(79-7)27-17-51)39-62(35-55)84-45-54-21-33-65(86-41-50-14-24-57(78-6)25-15-50)67(38-54)88-43-52-18-28-59(80-8)29-19-52/h14-39,41-43,51,67H,10-13,40,44-50H2,1-9H3,(H,76,78)(H,77,80);10-35,37-39,47,63H,36,40-46H2,1-9H3,(H,72,74)(H,73,76)
InChIKeyNRABUPGQBZCWKT-UHFFFAOYSA-N
XLogP27.34
TPSA390.52 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds66
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002482.88
LogP ≤ 527.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-3-[4-[[3,5-bis[[3,5-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 101379521
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 53449531
methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 54340573
methyl (2R)-3-iodo-2-[[(2S)-2-[[(2S)-3-[4-(5-iodo-2-methoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoate
CID 101083338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 159859932) is methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is CCOc1ccc(COc2ccc(COc3cc(COc4ccc(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)OC)cc4)cc(OCc4ccc(OCc5ccc(OCC)cc5)c(OCc5ccc(OCC)cc5)c4)c3)cc2OCc2ccc(OCC)cc2)cc1.COC(=O)C(C)NC(=O)C(Cc1ccc(OCc2cc(OCc3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)cc(OCc3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is NRABUPGQBZCWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H84N2O16.C71H76N2O16/c1-10-82-60-28-16-53(17-29-60)44-89-68-36-24-57(41-70(68)91-46-55-20-32-62(33-21-55)84-12-3)48-87-65-38-59(50-86-64-26-14-52(15-27-64)40-67(77-74(80)93-75(6,7)8)72(78)76-51(5)73(79)81-9)39-66(43-65)88-49-58-25-37-69(90-45-54-18-30-61(31-19-54)83-11-2)71(42-58)92-47-56-22-34-63(35-23-56)85-13-4;1-47(69(75)81-9)72-68(74)63(73-70(76)89-71(2,3)4)36-48-10-30-60(31-11-48)82-46-55-34-61(83-44-53-20-32-64(85-40-49-12-22-56(77-5)23-13-49)66(37-53)87-42-51-16-26-58(79-7)27-17-51)39-62(35-55)84-45-54-21-33-65(86-41-50-14-24-57(78-6)25-15-50)67(38-54)88-43-52-18-28-59(80-8)29-19-52/h14-39,41-43,51,67H,10-13,40,44-50H2,1-9H3,(H,76,78)(H,77,80);10-35,37-39,47,63H,36,40-46H2,1-9H3,(H,72,74)(H,73,76).
What are the key properties of methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 2482.88 g/mol, XLogP of 27.34, 66 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-ethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl 2-[[3-[4-[[3,5-bis[[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 159859932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).