benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate

C37H44N6O10 — CID 86710459

IUPACbenzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
SMILESCOCCOCCOCCNC(=O)c1ccc2c(c1)C(COC(=O)On1nnc3ccccc31)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C37H44N6O10/c1-37(2,3)52-35(46)40-14-13-38-33(44)24-9-11-26-27-12-10-25(34(45)39-15-16-49-19-20-50-18-17-48-4)22-29(27)30(28(26)21-24)23-51-36(47)53-43-32-8-6-5-7-31(32)41-42-43/h5-12,21-22,30H,13-20,23H2,1-4H3,(H,38,44)(H,39,45)(H,40,46)
InChIKeyXRMAPGJBJONZNO-UHFFFAOYSA-N
MW732.79 g/mol
LogP3.47
Rot. Bonds17

About benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate

benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate (PubChem CID 86710459) has the molecular formula C37H44N6O10 and a molecular weight of 732.79 g/mol. Its IUPAC name is benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
PubChem CID86710459
Molecular FormulaC37H44N6O10
Molecular Weight732.79 g/mol
Exact Mass732.31
IUPAC Namebenzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
SMILESCOCCOCCOCCNC(=O)c1ccc2c(c1)C(COC(=O)On1nnc3ccccc31)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C37H44N6O10/c1-37(2,3)52-35(46)40-14-13-38-33(44)24-9-11-26-27-12-10-25(34(45)39-15-16-49-19-20-50-18-17-48-4)22-29(27)30(28(26)21-24)23-51-36(47)53-43-32-8-6-5-7-31(32)41-42-43/h5-12,21-22,30H,13-20,23H2,1-4H3,(H,38,44)(H,39,45)(H,40,46)
InChIKeyXRMAPGJBJONZNO-UHFFFAOYSA-N
XLogP3.47
TPSA190.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate
CID 160836955
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9-(hydroxymethyl)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-9H-fluorene-2-carboxylic acid
CID 67983888
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-9-(hydroxymethyl)-9H-fluorene-2-carboxamide;ethane
CID 156719233
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586428
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
[2,7-bis(propylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 163680994
tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138713507
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 17039577

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate?
The IUPAC name of benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate (CID 86710459) is benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate.
What is the SMILES notation for benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate?
The canonical SMILES for benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate is COCCOCCOCCNC(=O)c1ccc2c(c1)C(COC(=O)On1nnc3ccccc31)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate?
The InChIKey is XRMAPGJBJONZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O10/c1-37(2,3)52-35(46)40-14-13-38-33(44)24-9-11-26-27-12-10-25(34(45)39-15-16-49-19-20-50-18-17-48-4)22-29(27)30(28(26)21-24)23-51-36(47)53-43-32-8-6-5-7-31(32)41-42-43/h5-12,21-22,30H,13-20,23H2,1-4H3,(H,38,44)(H,39,45)(H,40,46).
What are the key properties of benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate?
benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate has a molecular weight of 732.79 g/mol, XLogP of 3.47, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl [2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate is sourced from PubChem (CID 86710459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).