9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate

C45H72N2O16 — CID 175775850

IUPAC9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOO
InChIInChI=1S/C45H72N2O16/c46-13-6-5-11-43(47-45(49)62-37-42-40-9-3-1-7-38(40)39-8-2-4-10-41(39)42)44(48)12-14-51-15-16-52-17-18-53-19-20-54-21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-33-34-61-35-36-63-50/h1-4,7-10,42-43,50H,5-6,11-37,46H2,(H,47,49)/t43-/m0/s1
InChIKeyLUNJOSOYILQMJZ-QLKFWGTOSA-N
MW897.07 g/mol
LogP3.65
Rot. Bonds44

About 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate (PubChem CID 175775850) has the molecular formula C45H72N2O16 and a molecular weight of 897.07 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate
PubChem CID175775850
Molecular FormulaC45H72N2O16
Molecular Weight897.07 g/mol
Exact Mass896.49
IUPAC Name9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOO
InChIInChI=1S/C45H72N2O16/c46-13-6-5-11-43(47-45(49)62-37-42-40-9-3-1-7-38(40)39-8-2-4-10-41(39)42)44(48)12-14-51-15-16-52-17-18-53-19-20-54-21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-33-34-61-35-36-63-50/h1-4,7-10,42-43,50H,5-6,11-37,46H2,(H,47,49)/t43-/m0/s1
InChIKeyLUNJOSOYILQMJZ-QLKFWGTOSA-N
XLogP3.65
TPSA212.41 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.07
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
(2S)-6-amino-2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 171853524
(2S)-6-amino-2-[deuterio(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 175950732
dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate
CID 157155298
[(6S)-10-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxodecan-4-yl] formate
CID 173235018
3-[[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]hexanoyl]amino]propanoic acid
CID 174211125
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate (CID 175775850) is 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate is NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOO.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate?
The InChIKey is LUNJOSOYILQMJZ-QLKFWGTOSA-N. The full InChI is InChI=1S/C45H72N2O16/c46-13-6-5-11-43(47-45(49)62-37-42-40-9-3-1-7-38(40)39-8-2-4-10-41(39)42)44(48)12-14-51-15-16-52-17-18-53-19-20-54-21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-33-34-61-35-36-63-50/h1-4,7-10,42-43,50H,5-6,11-37,46H2,(H,47,49)/t43-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate has a molecular weight of 897.07 g/mol, XLogP of 3.65, 44 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(4S)-8-amino-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroperoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxooctan-4-yl]carbamate is sourced from PubChem (CID 175775850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).