methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate

C83H90N8O13 — CID 91379059

IUPACmethanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
SMILESCO.CO/C=N/CCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C82H86N8O12.CH4O/c1-98-52-83-46-47-85-76(91)73(88-78(93)75(90-82(97)102-51-72-67-38-16-8-30-59(67)60-31-9-17-39-68(60)72)42-20-23-45-87-80(95)100-49-70-63-34-12-4-26-55(63)56-27-5-13-35-64(56)70)40-18-21-43-84-77(92)74(89-81(96)101-50-71-65-36-14-6-28-57(65)58-29-7-15-37-66(58)71)41-19-22-44-86-79(94)99-48-69-61-32-10-2-24-53(61)54-25-3-11-33-62(54)69;1-2/h2-17,24-39,52,69-75H,18-23,40-51H2,1H3,(H,84,92)(H,85,91)(H,86,94)(H,87,95)(H,88,93)(H,89,96)(H,90,97);2H,1H3/b83-52+;
InChIKeyINVCEZWVVJFPHI-YVPUCMBFSA-N
MW1407.68 g/mol
LogP12.39
Rot. Bonds33

About methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate

methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate (PubChem CID 91379059) has the molecular formula C83H90N8O13 and a molecular weight of 1407.68 g/mol. Its IUPAC name is methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate.

Molecular Properties

Compound Namemethanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
PubChem CID91379059
Molecular FormulaC83H90N8O13
Molecular Weight1407.68 g/mol
Exact Mass1406.66
IUPAC Namemethanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
SMILESCO.CO/C=N/CCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C82H86N8O12.CH4O/c1-98-52-83-46-47-85-76(91)73(88-78(93)75(90-82(97)102-51-72-67-38-16-8-30-59(67)60-31-9-17-39-68(60)72)42-20-23-45-87-80(95)100-49-70-63-34-12-4-26-55(63)56-27-5-13-35-64(56)70)40-18-21-43-84-77(92)74(89-81(96)101-50-71-65-36-14-6-28-57(65)58-29-7-15-37-66(58)71)41-19-22-44-86-79(94)99-48-69-61-32-10-2-24-53(61)54-25-3-11-33-62(54)69;1-2/h2-17,24-39,52,69-75H,18-23,40-51H2,1H3,(H,84,92)(H,85,91)(H,86,94)(H,87,95)(H,88,93)(H,89,96)(H,90,97);2H,1H3/b83-52+;
InChIKeyINVCEZWVVJFPHI-YVPUCMBFSA-N
XLogP12.39
TPSA282.44 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.68
LogP ≤ 512.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate
CID 20735801
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408

Frequently Asked Questions

What is the IUPAC name of methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate?
The IUPAC name of methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate (CID 91379059) is methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate.
What is the SMILES notation for methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate?
The canonical SMILES for methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate is CO.CO/C=N/CCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate?
The InChIKey is INVCEZWVVJFPHI-YVPUCMBFSA-N. The full InChI is InChI=1S/C82H86N8O12.CH4O/c1-98-52-83-46-47-85-76(91)73(88-78(93)75(90-82(97)102-51-72-67-38-16-8-30-59(67)60-31-9-17-39-68(60)72)42-20-23-45-87-80(95)100-49-70-63-34-12-4-26-55(63)56-27-5-13-35-64(56)70)40-18-21-43-84-77(92)74(89-81(96)101-50-71-65-36-14-6-28-57(65)58-29-7-15-37-66(58)71)41-19-22-44-86-79(94)99-48-69-61-32-10-2-24-53(61)54-25-3-11-33-62(54)69;1-2/h2-17,24-39,52,69-75H,18-23,40-51H2,1H3,(H,84,92)(H,85,91)(H,86,94)(H,87,95)(H,88,93)(H,89,96)(H,90,97);2H,1H3/b83-52+;.
What are the key properties of methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate?
methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate has a molecular weight of 1407.68 g/mol, XLogP of 12.39, 33 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl N-[2-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]ethyl]methanimidate is sourced from PubChem (CID 91379059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).