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

C32H33N5O7 — CID 160836955

IUPACbenzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate
SMILESCCC(=O)c1ccc2c(c1)C(COC(=O)On1nnc3ccccc31)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C32H33N5O7/c1-5-28(38)19-10-12-21-22-13-11-20(29(39)33-14-15-34-30(40)43-32(2,3)4)17-24(22)25(23(21)16-19)18-42-31(41)44-37-27-9-7-6-8-26(27)35-36-37/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,33,39)(H,34,40)
InChIKeyJMMOKGCAENVYDV-UHFFFAOYSA-N
MW599.64 g/mol
LogP4.66
Rot. Bonds9

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

benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate (PubChem CID 160836955) has the molecular formula C32H33N5O7 and a molecular weight of 599.64 g/mol. Its IUPAC name is benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate
PubChem CID160836955
Molecular FormulaC32H33N5O7
Molecular Weight599.64 g/mol
Exact Mass599.24
IUPAC Namebenzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate
SMILESCCC(=O)c1ccc2c(c1)C(COC(=O)On1nnc3ccccc31)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C32H33N5O7/c1-5-28(38)19-10-12-21-22-13-11-20(29(39)33-14-15-34-30(40)43-32(2,3)4)17-24(22)25(23(21)16-19)18-42-31(41)44-37-27-9-7-6-8-26(27)35-36-37/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,33,39)(H,34,40)
InChIKeyJMMOKGCAENVYDV-UHFFFAOYSA-N
XLogP4.66
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
CID 86710459
[2,7-bis(propylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 163680994
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
CID 159300973
tert-butyl N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095808
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
tert-butyl N-[2-[(10-methylidene-9-oxoanthracene-2-carbonyl)amino]ethyl]carbamate
CID 91508010
tert-butyl N-[2-[(4-amino-3-hydroxybenzoyl)amino]ethyl]carbamate
CID 102739374
9H-fluoren-9-ylmethyl benzotriazole-1-carboxylate
CID 39846786
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 25260018
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate?
The IUPAC name of benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate (CID 160836955) is benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate.
What is the SMILES notation for benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate?
The canonical SMILES for benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate is CCC(=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-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate?
The InChIKey is JMMOKGCAENVYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O7/c1-5-28(38)19-10-12-21-22-13-11-20(29(39)33-14-15-34-30(40)43-32(2,3)4)17-24(22)25(23(21)16-19)18-42-31(41)44-37-27-9-7-6-8-26(27)35-36-37/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,33,39)(H,34,40).
What are the key properties of benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate?
benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate has a molecular weight of 599.64 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-propanoyl-9H-fluoren-9-yl]methyl carbonate is sourced from PubChem (CID 160836955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).