benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate

C59H66N4O13 — CID 10887618

IUPACbenzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CCCCN(OCc1ccccc1)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(OCc1ccccc1)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C59H66N4O13/c1-72-56(68)50(32-18-20-38-62(75-43-48-28-14-6-15-29-48)54(66)36-34-45-22-8-3-9-23-45)60-52(64)40-59(71,58(70)74-42-47-26-12-5-13-27-47)41-53(65)61-51(57(69)73-2)33-19-21-39-63(76-44-49-30-16-7-17-31-49)55(67)37-35-46-24-10-4-11-25-46/h3-17,22-31,34-37,50-51,71H,18-21,32-33,38-44H2,1-2H3,(H,60,64)(H,61,65)/b36-34+,37-35+/t50-,51-/m0/s1
InChIKeyKNBMSPXKAXAZSE-YLTAGTQYSA-N
MW1039.19 g/mol
LogP7.24
Rot. Bonds31

About benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate

benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate (PubChem CID 10887618) has the molecular formula C59H66N4O13 and a molecular weight of 1039.19 g/mol. Its IUPAC name is benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate
PubChem CID10887618
Molecular FormulaC59H66N4O13
Molecular Weight1039.19 g/mol
Exact Mass1038.46
IUPAC Namebenzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CCCCN(OCc1ccccc1)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(OCc1ccccc1)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C59H66N4O13/c1-72-56(68)50(32-18-20-38-62(75-43-48-28-14-6-15-29-48)54(66)36-34-45-22-8-3-9-23-45)60-52(64)40-59(71,58(70)74-42-47-26-12-5-13-27-47)41-53(65)61-51(57(69)73-2)33-19-21-39-63(76-44-49-30-16-7-17-31-49)55(67)37-35-46-24-10-4-11-25-46/h3-17,22-31,34-37,50-51,71H,18-21,32-33,38-44H2,1-2H3,(H,60,64)(H,61,65)/b36-34+,37-35+/t50-,51-/m0/s1
InChIKeyKNBMSPXKAXAZSE-YLTAGTQYSA-N
XLogP7.24
TPSA216.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.19
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate with MolForge

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Related Compounds

2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate
CID 134820412
4-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
CID 134820164
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate?
The IUPAC name of benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate (CID 10887618) is benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate.
What is the SMILES notation for benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate?
The canonical SMILES for benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate is COC(=O)[C@H](CCCCN(OCc1ccccc1)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(OCc1ccccc1)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate?
The InChIKey is KNBMSPXKAXAZSE-YLTAGTQYSA-N. The full InChI is InChI=1S/C59H66N4O13/c1-72-56(68)50(32-18-20-38-62(75-43-48-28-14-6-15-29-48)54(66)36-34-45-22-8-3-9-23-45)60-52(64)40-59(71,58(70)74-42-47-26-12-5-13-27-47)41-53(65)61-51(57(69)73-2)33-19-21-39-63(76-44-49-30-16-7-17-31-49)55(67)37-35-46-24-10-4-11-25-46/h3-17,22-31,34-37,50-51,71H,18-21,32-33,38-44H2,1-2H3,(H,60,64)(H,61,65)/b36-34+,37-35+/t50-,51-/m0/s1.
What are the key properties of benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate?
benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate has a molecular weight of 1039.19 g/mol, XLogP of 7.24, 31 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-4-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-[2-[[(2S)-1-methoxy-1-oxo-6-[phenylmethoxy-[(E)-3-phenylprop-2-enoyl]amino]hexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoate is sourced from PubChem (CID 10887618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).