prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C33H40N4O9 — CID 166076154

IUPACprop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESC=CCOC(=O)CCOCCOCCOCCNC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H40N4O9/c1-2-15-45-31(39)13-16-42-18-20-44-21-19-43-17-14-35-32(40)30(12-11-24(38)22-36-34)37-33(41)46-23-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h2-10,22,29-30H,1,11-21,23H2,(H,35,40)(H,37,41)/t30-/m0/s1
InChIKeyPQNQAPWRAAQDIY-PMERELPUSA-N
MW636.70 g/mol
LogP2.83
Rot. Bonds22

About prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 166076154) has the molecular formula C33H40N4O9 and a molecular weight of 636.70 g/mol. Its IUPAC name is prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID166076154
Molecular FormulaC33H40N4O9
Molecular Weight636.70 g/mol
Exact Mass636.28
IUPAC Nameprop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
SMILESC=CCOC(=O)CCOCCOCCOCCNC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H40N4O9/c1-2-15-45-31(39)13-16-42-18-20-44-21-19-43-17-14-35-32(40)30(12-11-24(38)22-36-34)37-33(41)46-23-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h2-10,22,29-30H,1,11-21,23H2,(H,35,40)(H,37,41)/t30-/m0/s1
InChIKeyPQNQAPWRAAQDIY-PMERELPUSA-N
XLogP2.83
TPSA174.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466780
prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate
CID 171841898
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
CID 137034083
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154437993
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 172529557

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 166076154) is prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is C=CCOC(=O)CCOCCOCCOCCNC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is PQNQAPWRAAQDIY-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N4O9/c1-2-15-45-31(39)13-16-42-18-20-44-21-19-43-17-14-35-32(40)30(12-11-24(38)22-36-34)37-33(41)46-23-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h2-10,22,29-30H,1,11-21,23H2,(H,35,40)(H,37,41)/t30-/m0/s1.
What are the key properties of prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?
prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 636.70 g/mol, XLogP of 2.83, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[2-[2-[2-[[(2S)-6-diazo-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).