benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate

C73H77N5O7 — CID 88945237

IUPACbenzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate
SMILESC=C(NCCC[C@H](NC(=O)[C@H](Cc1cc(-c2cccc(C)c2)ccc1OCc1ccccc1)NC(=C)OCc1ccccc1)C(=C)NCC(=O)N[C@@H](Cc1ccc(CCc2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C73H77N5O7/c1-53-22-20-33-64(44-53)65-41-42-70(84-51-62-29-16-8-17-30-62)66(46-65)47-68(76-56(4)83-50-61-27-14-7-15-28-61)72(80)78-67(34-21-43-74-55(3)82-49-60-25-12-6-13-26-60)54(2)75-48-71(79)77-69(73(81)85-52-63-31-18-9-19-32-63)45-59-39-37-58(38-40-59)36-35-57-23-10-5-11-24-57/h5-20,22-33,37-42,44,46,67-69,74-76H,2-4,21,34-36,43,45,47-52H2,1H3,(H,77,79)(H,78,80)/t67-,68-,69-/m0/s1
InChIKeyRPTHUWGKQDDMKX-AZOUZOSFSA-N
MW1136.45 g/mol
LogP12.33
Rot. Bonds34

About benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate

benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate (PubChem CID 88945237) has the molecular formula C73H77N5O7 and a molecular weight of 1136.45 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate
PubChem CID88945237
Molecular FormulaC73H77N5O7
Molecular Weight1136.45 g/mol
Exact Mass1135.58
IUPAC Namebenzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate
SMILESC=C(NCCC[C@H](NC(=O)[C@H](Cc1cc(-c2cccc(C)c2)ccc1OCc1ccccc1)NC(=C)OCc1ccccc1)C(=C)NCC(=O)N[C@@H](Cc1ccc(CCc2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C73H77N5O7/c1-53-22-20-33-64(44-53)65-41-42-70(84-51-62-29-16-8-17-30-62)66(46-65)47-68(76-56(4)83-50-61-27-14-7-15-28-61)72(80)78-67(34-21-43-74-55(3)82-49-60-25-12-6-13-26-60)54(2)75-48-71(79)77-69(73(81)85-52-63-31-18-9-19-32-63)45-59-39-37-58(38-40-59)36-35-57-23-10-5-11-24-57/h5-20,22-33,37-42,44,46,67-69,74-76H,2-4,21,34-36,43,45,47-52H2,1H3,(H,77,79)(H,78,80)/t67-,68-,69-/m0/s1
InChIKeyRPTHUWGKQDDMKX-AZOUZOSFSA-N
XLogP12.33
TPSA148.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.45
LogP ≤ 512.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate with MolForge

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Related Compounds

(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 58868939
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[(2S)-2-[[(2S)-2-amino-5-(methylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(methylamino)propanoate
CID 59831437
(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 176769001
benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 168763780
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 90958384
(2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-methylpropanoic acid
CID 58754162
benzyl (2S)-2-[[(2S)-2-[[(4R)-4-hydroxy-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)-2-(phenylmethoxycarbonylamino)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoyl]amino]-4-methylpentanoate
CID 142841449
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
benzyl (2S)-5-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 166028495
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate (CID 88945237) is benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate is C=C(NCCC[C@H](NC(=O)[C@H](Cc1cc(-c2cccc(C)c2)ccc1OCc1ccccc1)NC(=C)OCc1ccccc1)C(=C)NCC(=O)N[C@@H](Cc1ccc(CCc2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate?
The InChIKey is RPTHUWGKQDDMKX-AZOUZOSFSA-N. The full InChI is InChI=1S/C73H77N5O7/c1-53-22-20-33-64(44-53)65-41-42-70(84-51-62-29-16-8-17-30-62)66(46-65)47-68(76-56(4)83-50-61-27-14-7-15-28-61)72(80)78-67(34-21-43-74-55(3)82-49-60-25-12-6-13-26-60)54(2)75-48-71(79)77-69(73(81)85-52-63-31-18-9-19-32-63)45-59-39-37-58(38-40-59)36-35-57-23-10-5-11-24-57/h5-20,22-33,37-42,44,46,67-69,74-76H,2-4,21,34-36,43,45,47-52H2,1H3,(H,77,79)(H,78,80)/t67-,68-,69-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate?
benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate has a molecular weight of 1136.45 g/mol, XLogP of 12.33, 34 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[[(3S)-3-[[(2S)-3-[5-(3-methylphenyl)-2-phenylmethoxyphenyl]-2-(1-phenylmethoxyethenylamino)propanoyl]amino]-6-(1-phenylmethoxyethenylamino)hex-1-en-2-yl]amino]acetyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoate is sourced from PubChem (CID 88945237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).