ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C40H40N2O8Se2 — CID 11506078

IUPACethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](C[Se][Se]C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H40N2O8Se2/c1-3-47-37(43)35(41-39(45)49-21-33-29-17-9-5-13-25(29)26-14-6-10-18-30(26)33)23-51-52-24-36(38(44)48-4-2)42-40(46)50-22-34-31-19-11-7-15-27(31)28-16-8-12-20-32(28)34/h5-20,33-36H,3-4,21-24H2,1-2H3,(H,41,45)(H,42,46)/t35-,36-/m0/s1
InChIKeyGBFFJOWUAMQAOB-ZPGRZCPFSA-N
MW834.69 g/mol
LogP6.09
Rot. Bonds15

About ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 11506078) has the molecular formula C40H40N2O8Se2 and a molecular weight of 834.69 g/mol. Its IUPAC name is ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID11506078
Molecular FormulaC40H40N2O8Se2
Molecular Weight834.69 g/mol
Exact Mass836.11
IUPAC Nameethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@H](C[Se][Se]C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H40N2O8Se2/c1-3-47-37(43)35(41-39(45)49-21-33-29-17-9-5-13-25(29)26-14-6-10-18-30(26)33)23-51-52-24-36(38(44)48-4-2)42-40(46)50-22-34-31-19-11-7-15-27(31)28-16-8-12-20-32(28)34/h5-20,33-36H,3-4,21-24H2,1-2H3,(H,41,45)(H,42,46)/t35-,36-/m0/s1
InChIKeyGBFFJOWUAMQAOB-ZPGRZCPFSA-N
XLogP6.09
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.69
LogP ≤ 56.09
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 11506078) is ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CCOC(=O)[C@H](C[Se][Se]C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is GBFFJOWUAMQAOB-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H40N2O8Se2/c1-3-47-37(43)35(41-39(45)49-21-33-29-17-9-5-13-25(29)26-14-6-10-18-30(26)33)23-51-52-24-36(38(44)48-4-2)42-40(46)50-22-34-31-19-11-7-15-27(31)28-16-8-12-20-32(28)34/h5-20,33-36H,3-4,21-24H2,1-2H3,(H,41,45)(H,42,46)/t35-,36-/m0/s1.
What are the key properties of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 834.69 g/mol, XLogP of 6.09, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[[(2R)-3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]diselanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11506078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).