1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine

C71H92N10O15 — CID 159584584

IUPAC1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine
SMILESCCC(=O)CCC(=O)OCCCCCCCC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.CN.[N-]=[N+]=NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCCCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C36H43N5O9.C34H44N4O6.CH5N/c37-40-38-22-10-9-16-30(39-36(47)49-24-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29)31(42)17-4-2-1-3-11-23-48-34(45)20-21-35(46)50-41-32(43)18-19-33(41)44;1-2-25(39)20-21-33(41)43-23-13-5-3-4-6-19-32(40)31(18-11-12-22-36-38-35)37-34(42)44-24-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-2/h5-8,12-15,29-30H,1-4,9-11,16-24H2,(H,39,47);7-10,14-17,30-31H,2-6,11-13,18-24H2,1H3,(H,37,42);2H2,1H3
InChIKeyMJLJRILMITXGDX-UHFFFAOYSA-N
MW1325.57 g/mol
LogP13.38
Rot. Bonds42

About 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine

1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine (PubChem CID 159584584) has the molecular formula C71H92N10O15 and a molecular weight of 1325.57 g/mol. Its IUPAC name is 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine.

Molecular Properties

Compound Name1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine
PubChem CID159584584
Molecular FormulaC71H92N10O15
Molecular Weight1325.57 g/mol
Exact Mass1324.67
IUPAC Name1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine
SMILESCCC(=O)CCC(=O)OCCCCCCCC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.CN.[N-]=[N+]=NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCCCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C36H43N5O9.C34H44N4O6.CH5N/c37-40-38-22-10-9-16-30(39-36(47)49-24-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29)31(42)17-4-2-1-3-11-23-48-34(45)20-21-35(46)50-41-32(43)18-19-33(41)44;1-2-25(39)20-21-33(41)43-23-13-5-3-4-6-19-32(40)31(18-11-12-22-36-38-35)37-34(42)44-24-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-2/h5-8,12-15,29-30H,1-4,9-11,16-24H2,(H,39,47);7-10,14-17,30-31H,2-6,11-13,18-24H2,1H3,(H,37,42);2H2,1H3
InChIKeyMJLJRILMITXGDX-UHFFFAOYSA-N
XLogP13.38
TPSA367.69 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.57
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine with MolForge

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Related Compounds

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)octane-1,6-dione;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;[9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecyl] 4-oxohexanoate
CID 158948204
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
9H-fluoren-9-ylmethyl N-[(5S)-10-azido-5-methyl-6-oxodecyl]carbamate
CID 161115068
8-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanedioate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 165110757
bis(2,5-dioxopyrrolidin-1-yl) carbonate;bis(2,5-dioxopyrrolidin-1-yl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate;2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioic acid
CID 159986268
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-(5-azidopentylamino)-1,4-dioxobutan-2-yl]carbamate
CID 11102647
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 140855910
(2,5-dioxopyrrolidin-1-yl) 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 90136786
tert-butyl 3-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxooctyl]imino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158011128
(2,5-dioxopyrrolidin-1-yl) 10-azidodecanoate
CID 155887418
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
CID 164795128
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206

Frequently Asked Questions

What is the IUPAC name of 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine?
The IUPAC name of 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine (CID 159584584) is 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine.
What is the SMILES notation for 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine?
The canonical SMILES for 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine is CCC(=O)CCC(=O)OCCCCCCCC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.CN.[N-]=[N+]=NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCCCCCOC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine?
The InChIKey is MJLJRILMITXGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O9.C34H44N4O6.CH5N/c37-40-38-22-10-9-16-30(39-36(47)49-24-29-27-14-7-5-12-25(27)26-13-6-8-15-28(26)29)31(42)17-4-2-1-3-11-23-48-34(45)20-21-35(46)50-41-32(43)18-19-33(41)44;1-2-25(39)20-21-33(41)43-23-13-5-3-4-6-19-32(40)31(18-11-12-22-36-38-35)37-34(42)44-24-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-2/h5-8,12-15,29-30H,1-4,9-11,16-24H2,(H,39,47);7-10,14-17,30-31H,2-6,11-13,18-24H2,1H3,(H,37,42);2H2,1H3.
What are the key properties of 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine?
1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine has a molecular weight of 1325.57 g/mol, XLogP of 13.38, 42 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate;[13-azido-9-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxotridecyl] 4-oxohexanoate;methanamine is sourced from PubChem (CID 159584584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).