benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate

C71H106N6O13 — CID 11804453

IUPACbenzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)OCc1ccccc1)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC
InChIInChI=1S/C71H106N6O13/c1-14-16-17-18-19-20-21-22-26-33-51(41-61(78)87-43-50-31-24-23-25-32-50)89-69(85)63(48(9)15-2)77-68(84)58(39-46(5)6)75-67(83)60(42-62(79)90-71(11,12)13)73-64(80)49(10)72-65(81)57(38-45(3)4)74-66(82)59(40-47(7)8)76-70(86)88-44-56-54-36-29-27-34-52(54)53-35-28-30-37-55(53)56/h23-25,27-32,34-37,45-49,51,56-60,63H,14-22,26,33,38-44H2,1-13H3,(H,72,81)(H,73,80)(H,74,82)(H,75,83)(H,76,86)(H,77,84)/t48-,49-,51?,57+,58+,59-,60-,63-/m0/s1
InChIKeyHFGCIYFXEBTYEF-RYDVUGHESA-N
MW1251.66 g/mol
LogP11.22
Rot. Bonds39

About benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate

benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate (PubChem CID 11804453) has the molecular formula C71H106N6O13 and a molecular weight of 1251.66 g/mol. Its IUPAC name is benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate
PubChem CID11804453
Molecular FormulaC71H106N6O13
Molecular Weight1251.66 g/mol
Exact Mass1250.78
IUPAC Namebenzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)OCc1ccccc1)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC
InChIInChI=1S/C71H106N6O13/c1-14-16-17-18-19-20-21-22-26-33-51(41-61(78)87-43-50-31-24-23-25-32-50)89-69(85)63(48(9)15-2)77-68(84)58(39-46(5)6)75-67(83)60(42-62(79)90-71(11,12)13)73-64(80)49(10)72-65(81)57(38-45(3)4)74-66(82)59(40-47(7)8)76-70(86)88-44-56-54-36-29-27-34-52(54)53-35-28-30-37-55(53)56/h23-25,27-32,34-37,45-49,51,56-60,63H,14-22,26,33,38-44H2,1-13H3,(H,72,81)(H,73,80)(H,74,82)(H,75,83)(H,76,86)(H,77,84)/t48-,49-,51?,57+,58+,59-,60-,63-/m0/s1
InChIKeyHFGCIYFXEBTYEF-RYDVUGHESA-N
XLogP11.22
TPSA262.73 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.66
LogP ≤ 511.22
H-Bond Donors ≤ 56
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'}

Analyze benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate with MolForge

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Related Compounds

benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate
CID 10796283
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate
CID 170781233
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131727879
tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 134242249
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 59247920
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid
CID 23584344
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate?
The IUPAC name of benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate (CID 11804453) is benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate.
What is the SMILES notation for benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate?
The canonical SMILES for benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate is CCCCCCCCCCCC(CC(=O)OCc1ccccc1)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC.
What is the InChIKey of benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate?
The InChIKey is HFGCIYFXEBTYEF-RYDVUGHESA-N. The full InChI is InChI=1S/C71H106N6O13/c1-14-16-17-18-19-20-21-22-26-33-51(41-61(78)87-43-50-31-24-23-25-32-50)89-69(85)63(48(9)15-2)77-68(84)58(39-46(5)6)75-67(83)60(42-62(79)90-71(11,12)13)73-64(80)49(10)72-65(81)57(38-45(3)4)74-66(82)59(40-47(7)8)76-70(86)88-44-56-54-36-29-27-34-52(54)53-35-28-30-37-55(53)56/h23-25,27-32,34-37,45-49,51,56-60,63H,14-22,26,33,38-44H2,1-13H3,(H,72,81)(H,73,80)(H,74,82)(H,75,83)(H,76,86)(H,77,84)/t48-,49-,51?,57+,58+,59-,60-,63-/m0/s1.
What are the key properties of benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate?
benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate has a molecular weight of 1251.66 g/mol, XLogP of 11.22, 39 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate is sourced from PubChem (CID 11804453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).