9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate

C39H36N2O6 — CID 139212133

IUPAC9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate
SMILESCOc1cc(OC)cc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C39H36N2O6/c1-44-30-20-28(21-31(22-30)45-2)38(27-16-18-29(19-17-27)46-25-37(42)40-23-26-10-4-3-5-11-26)41-39(43)47-24-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h3-22,36,38H,23-25H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyIQXSFQBDZMSJLN-UHFFFAOYSA-N
MW628.73 g/mol
LogP7.03
Rot. Bonds12

About 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate (PubChem CID 139212133) has the molecular formula C39H36N2O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate
PubChem CID139212133
Molecular FormulaC39H36N2O6
Molecular Weight628.73 g/mol
Exact Mass628.26
IUPAC Name9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate
SMILESCOc1cc(OC)cc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C39H36N2O6/c1-44-30-20-28(21-31(22-30)45-2)38(27-16-18-29(19-17-27)46-25-37(42)40-23-26-10-4-3-5-11-26)41-39(43)47-24-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h3-22,36,38H,23-25H2,1-2H3,(H,40,42)(H,41,43)
InChIKeyIQXSFQBDZMSJLN-UHFFFAOYSA-N
XLogP7.03
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-Fluorenyl-methoxycarbonyl)-(4-((2,4-dimethoxyphenyl)amino)phenoxy)acetic acid
CID 2761459
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamate
CID 2734067
C29H22NO4Pol
CID 4388602
Rink-Amide-Am-resin
CID 139246664
4-(2,4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxyacetyl-benzhydrylamine
CID 129688333
tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 139212134
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[[(2S)-1-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 139212135
tert-butyl (4S)-5-[[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-5-oxopentanoate
CID 139212136
9H-fluoren-9-ylmethyl N-[[4-[2-[2-[[5-[bis[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]-5-oxopentanoyl]amino]ethylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
CID 10464295
2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-[2-[3-[3-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)amino]propanoylamino]ethyl]amino]ethyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
CID 101776640
Carbamic acid, ((4-(2-((bis(4-methylphenyl)methyl)amino)-2-oxoethoxy)phenyl)(2,4-dimethoxyphenyl)methyl)-, 9H-fluoren-9-ylmethyl ester
CID 2734066
Rink Amide AM resin (100-200 mesh)
CID 2734070

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate (CID 139212133) is 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate is COc1cc(OC)cc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccccc3)cc2)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate?
The InChIKey is IQXSFQBDZMSJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O6/c1-44-30-20-28(21-31(22-30)45-2)38(27-16-18-29(19-17-27)46-25-37(42)40-23-26-10-4-3-5-11-26)41-39(43)47-24-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h3-22,36,38H,23-25H2,1-2H3,(H,40,42)(H,41,43).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate has a molecular weight of 628.73 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-(3,5-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 139212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).