benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C43H43N2O5P — CID 162412490

IUPACbenzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESO=C(CCP(c1ccccc1)c1ccccc1)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C43H43N2O5P/c46-41(27-29-51(33-18-6-2-7-19-33)34-20-8-3-9-21-34)44-28-15-14-26-40(42(47)49-30-32-16-4-1-5-17-32)45-43(48)50-31-39-37-24-12-10-22-35(37)36-23-11-13-25-38(36)39/h1-13,16-25,39-40H,14-15,26-31H2,(H,44,46)(H,45,48)/t40-/m0/s1
InChIKeyGYCGVDJOTQMEIM-FAIXQHPJSA-N
MW698.80 g/mol
LogP7.45
Rot. Bonds16

About benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 162412490) has the molecular formula C43H43N2O5P and a molecular weight of 698.80 g/mol. Its IUPAC name is benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID162412490
Molecular FormulaC43H43N2O5P
Molecular Weight698.80 g/mol
Exact Mass698.29
IUPAC Namebenzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESO=C(CCP(c1ccccc1)c1ccccc1)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C43H43N2O5P/c46-41(27-29-51(33-18-6-2-7-19-33)34-20-8-3-9-21-34)44-28-15-14-26-40(42(47)49-30-32-16-4-1-5-17-32)45-43(48)50-31-39-37-24-12-10-22-35(37)36-23-11-13-25-38(36)39/h1-13,16-25,39-40H,14-15,26-31H2,(H,44,46)(H,45,48)/t40-/m0/s1
InChIKeyGYCGVDJOTQMEIM-FAIXQHPJSA-N
XLogP7.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
CID 154451109
benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 176659727
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate
CID 157108550

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 162412490) is benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is O=C(CCP(c1ccccc1)c1ccccc1)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is GYCGVDJOTQMEIM-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H43N2O5P/c46-41(27-29-51(33-18-6-2-7-19-33)34-20-8-3-9-21-34)44-28-15-14-26-40(42(47)49-30-32-16-4-1-5-17-32)45-43(48)50-31-39-37-24-12-10-22-35(37)36-23-11-13-25-38(36)39/h1-13,16-25,39-40H,14-15,26-31H2,(H,44,46)(H,45,48)/t40-/m0/s1.
What are the key properties of benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 698.80 g/mol, XLogP of 7.45, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 162412490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).