carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate

C33H42N2O8 — CID 87193097

IUPACcarboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate
SMILES[H]/N=C(/CC(CC1c2ccccc2-c2c(C(=O)NCCCCCCCCCCCC)cccc21)C(=O)OC(=O)O)OC(=O)O
InChIInChI=1S/C33H42N2O8/c1-2-3-4-5-6-7-8-9-10-13-19-35-30(36)26-18-14-17-25-27(23-15-11-12-16-24(23)29(25)26)20-22(31(37)43-33(40)41)21-28(34)42-32(38)39/h11-12,14-18,22,27,34H,2-10,13,19-21H2,1H3,(H,35,36)(H,38,39)(H,40,41)/b34-28-
InChIKeyWNBGKVKLFNXMFU-BFYITVNDSA-N
MW594.71 g/mol
LogP7.74
Rot. Bonds17

About carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate

carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate (PubChem CID 87193097) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate.

Molecular Properties

Compound Namecarboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate
PubChem CID87193097
Molecular FormulaC33H42N2O8
Molecular Weight594.71 g/mol
Exact Mass594.29
IUPAC Namecarboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate
SMILES[H]/N=C(/CC(CC1c2ccccc2-c2c(C(=O)NCCCCCCCCCCCC)cccc21)C(=O)OC(=O)O)OC(=O)O
InChIInChI=1S/C33H42N2O8/c1-2-3-4-5-6-7-8-9-10-13-19-35-30(36)26-18-14-17-25-27(23-15-11-12-16-24(23)29(25)26)20-22(31(37)43-33(40)41)21-28(34)42-32(38)39/h11-12,14-18,22,27,34H,2-10,13,19-21H2,1H3,(H,35,36)(H,38,39)(H,40,41)/b34-28-
InChIKeyWNBGKVKLFNXMFU-BFYITVNDSA-N
XLogP7.74
TPSA163.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate
CID 102062034
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2,3-diamino-N-hexadecylbenzamide
CID 68850287
2-amino-N-dodecylbenzamide
CID 54099396
N-butyl-2-hydroxy-3-phenylbenzamide
CID 8579
N-dodecylnaphthalene-1-carboxamide
CID 4278758
N-hexyl-2-piperidin-4-ylbenzamide
CID 170456896
2-(pentylcarbamoyl)benzoate
CID 7429981
N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-methoxy-N-tridecylbenzamide
CID 139819873

Frequently Asked Questions

What is the IUPAC name of carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate?
The IUPAC name of carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate (CID 87193097) is carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate.
What is the SMILES notation for carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate?
The canonical SMILES for carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate is [H]/N=C(/CC(CC1c2ccccc2-c2c(C(=O)NCCCCCCCCCCCC)cccc21)C(=O)OC(=O)O)OC(=O)O.
What is the InChIKey of carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate?
The InChIKey is WNBGKVKLFNXMFU-BFYITVNDSA-N. The full InChI is InChI=1S/C33H42N2O8/c1-2-3-4-5-6-7-8-9-10-13-19-35-30(36)26-18-14-17-25-27(23-15-11-12-16-24(23)29(25)26)20-22(31(37)43-33(40)41)21-28(34)42-32(38)39/h11-12,14-18,22,27,34H,2-10,13,19-21H2,1H3,(H,35,36)(H,38,39)(H,40,41)/b34-28-.
What are the key properties of carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate?
carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate has a molecular weight of 594.71 g/mol, XLogP of 7.74, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4-carboxyoxy-2-[[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl]-4-iminobutanoate is sourced from PubChem (CID 87193097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).