[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

C54H50N2O8 — CID 102292712

IUPAC[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCC/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C54H50N2O8/c57-51(49(33-37-19-5-3-6-20-37)55-53(59)63-35-47-43-27-13-9-23-39(43)40-24-10-14-28-44(40)47)61-31-17-1-2-18-32-62-52(58)50(34-38-21-7-4-8-22-38)56-54(60)64-36-48-45-29-15-11-25-41(45)42-26-12-16-30-46(42)48/h1-16,19-30,47-50H,17-18,31-36H2,(H,55,59)(H,56,60)/b2-1+/t49-,50-/m0/s1
InChIKeyJYEQSEOWCUACRA-OQJZLOBCSA-N
MW855.00 g/mol
LogP9.71
Rot. Bonds18

About [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 102292712) has the molecular formula C54H50N2O8 and a molecular weight of 855.00 g/mol. Its IUPAC name is [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
PubChem CID102292712
Molecular FormulaC54H50N2O8
Molecular Weight855.00 g/mol
Exact Mass854.36
IUPAC Name[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCC/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C54H50N2O8/c57-51(49(33-37-19-5-3-6-20-37)55-53(59)63-35-47-43-27-13-9-23-39(43)40-24-10-14-28-44(40)47)61-31-17-1-2-18-32-62-52(58)50(34-38-21-7-4-8-22-38)56-54(60)64-36-48-45-29-15-11-25-41(45)42-26-12-16-30-46(42)48/h1-16,19-30,47-50H,17-18,31-36H2,(H,55,59)(H,56,60)/b2-1+/t49-,50-/m0/s1
InChIKeyJYEQSEOWCUACRA-OQJZLOBCSA-N
XLogP9.71
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.00
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (CID 102292712) is [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCC/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is JYEQSEOWCUACRA-OQJZLOBCSA-N. The full InChI is InChI=1S/C54H50N2O8/c57-51(49(33-37-19-5-3-6-20-37)55-53(59)63-35-47-43-27-13-9-23-39(43)40-24-10-14-28-44(40)47)61-31-17-1-2-18-32-62-52(58)50(34-38-21-7-4-8-22-38)56-54(60)64-36-48-45-29-15-11-25-41(45)42-26-12-16-30-46(42)48/h1-16,19-30,47-50H,17-18,31-36H2,(H,55,59)(H,56,60)/b2-1+/t49-,50-/m0/s1.
What are the key properties of [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 855.00 g/mol, XLogP of 9.71, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 102292712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).