9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

C56H49N3O6 — CID 132525640

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C56H49N3O6/c60-53(58-52(34-39-22-8-3-9-23-39)55(62)64-35-48-44-28-14-10-24-40(44)41-25-11-15-29-45(41)48)50(32-37-18-4-1-5-19-37)57-54(61)51(33-38-20-6-2-7-21-38)59-56(63)65-36-49-46-30-16-12-26-42(46)43-27-13-17-31-47(43)49/h1-31,48-52H,32-36H2,(H,57,61)(H,58,60)(H,59,63)/t50-,51-,52-/m0/s1
InChIKeyBLADCHZUNAUGIS-VPMCDZTMSA-N
MW860.02 g/mol
LogP8.95
Rot. Bonds16

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 132525640) has the molecular formula C56H49N3O6 and a molecular weight of 860.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID132525640
Molecular FormulaC56H49N3O6
Molecular Weight860.02 g/mol
Exact Mass859.36
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C56H49N3O6/c60-53(58-52(34-39-22-8-3-9-23-39)55(62)64-35-48-44-28-14-10-24-40(44)41-25-11-15-29-45(41)48)50(32-37-18-4-1-5-19-37)57-54(61)51(33-38-20-6-2-7-21-38)59-56(63)65-36-49-46-30-16-12-26-42(46)43-27-13-17-31-47(43)49/h1-31,48-52H,32-36H2,(H,57,61)(H,58,60)(H,59,63)/t50-,51-,52-/m0/s1
InChIKeyBLADCHZUNAUGIS-VPMCDZTMSA-N
XLogP8.95
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.02
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
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
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 14655135
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 132525640) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is BLADCHZUNAUGIS-VPMCDZTMSA-N. The full InChI is InChI=1S/C56H49N3O6/c60-53(58-52(34-39-22-8-3-9-23-39)55(62)64-35-48-44-28-14-10-24-40(44)41-25-11-15-29-45(41)48)50(32-37-18-4-1-5-19-37)57-54(61)51(33-38-20-6-2-7-21-38)59-56(63)65-36-49-46-30-16-12-26-42(46)43-27-13-17-31-47(43)49/h1-31,48-52H,32-36H2,(H,57,61)(H,58,60)(H,59,63)/t50-,51-,52-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate?
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 860.02 g/mol, XLogP of 8.95, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 132525640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).