4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C28H34N4O5 — CID 22955030

IUPAC4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N4O5/c1-2-20(16-30-32-27(35)29-15-18-11-13-19(14-12-18)26(33)34)31-28(36)37-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,16,18-20,25H,2,11-15,17H2,1H3,(H,31,36)(H,33,34)(H2,29,32,35)/b30-16+
InChIKeyAHDGPOTZHYMBPK-OKCVXOCRSA-N
MW506.60 g/mol
LogP4.48
Rot. Bonds9

About 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 22955030) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID22955030
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N4O5/c1-2-20(16-30-32-27(35)29-15-18-11-13-19(14-12-18)26(33)34)31-28(36)37-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,16,18-20,25H,2,11-15,17H2,1H3,(H,31,36)(H,33,34)(H2,29,32,35)/b30-16+
InChIKeyAHDGPOTZHYMBPK-OKCVXOCRSA-N
XLogP4.48
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59947471
4-[[[[(2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 123946320
1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-hydroxy-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 172964743
1-[(E)-[(2S)-2-aminobutylidene]amino]-3-[(4-propanoylcyclohexyl)methyl]urea;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-4-amino-2-[[(1E,2S)-1-[(4-propanoylcyclohexyl)methylcarbamoylhydrazinylidene]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methanamine;methane;4-[[[(E)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 172983937
9H-fluoren-9-ylmethyl N-[(3S)-1-iodopent-1-en-3-yl]carbamate
CID 123810740
(2R,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]oxolane-2-carboxylic acid
CID 178191344
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate
CID 69129851
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178195647

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 22955030) is 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is CCC(/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AHDGPOTZHYMBPK-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-2-20(16-30-32-27(35)29-15-18-11-13-19(14-12-18)26(33)34)31-28(36)37-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,16,18-20,25H,2,11-15,17H2,1H3,(H,31,36)(H,33,34)(H2,29,32,35)/b30-16+.
What are the key properties of 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butylideneamino]carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22955030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).