[3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid

C28H44N4O6 — CID 129251633

IUPAC[3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid
SMILESNCCNC(=O)OC(CNC(=O)O)C(CC1C2CC/C=C\CCC21)(CC1C2CC/C=C\CCC21)NC(=O)O
InChIInChI=1S/C28H44N4O6/c29-13-14-30-27(37)38-24(17-31-25(33)34)28(32-26(35)36,15-22-18-9-5-1-2-6-10-19(18)22)16-23-20-11-7-3-4-8-12-21(20)23/h1-4,18-24,31-32H,5-17,29H2,(H,30,37)(H,33,34)(H,35,36)/b2-1-,4-3-
InChIKeyNBRAPRPMDJXANN-LOKDLIDFSA-N
MW532.68 g/mol
LogP4.08
Rot. Bonds11

About [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid

[3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid (PubChem CID 129251633) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid
PubChem CID129251633
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Name[3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid
SMILESNCCNC(=O)OC(CNC(=O)O)C(CC1C2CC/C=C\CCC21)(CC1C2CC/C=C\CCC21)NC(=O)O
InChIInChI=1S/C28H44N4O6/c29-13-14-30-27(37)38-24(17-31-25(33)34)28(32-26(35)36,15-22-18-9-5-1-2-6-10-19(18)22)16-23-20-11-7-3-4-8-12-21(20)23/h1-4,18-24,31-32H,5-17,29H2,(H,30,37)(H,33,34)(H,35,36)/b2-1-,4-3-
InChIKeyNBRAPRPMDJXANN-LOKDLIDFSA-N
XLogP4.08
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid?
The IUPAC name of [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid (CID 129251633) is [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid?
The canonical SMILES for [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid is NCCNC(=O)OC(CNC(=O)O)C(CC1C2CC/C=C\CCC21)(CC1C2CC/C=C\CCC21)NC(=O)O.
What is the InChIKey of [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid?
The InChIKey is NBRAPRPMDJXANN-LOKDLIDFSA-N. The full InChI is InChI=1S/C28H44N4O6/c29-13-14-30-27(37)38-24(17-31-25(33)34)28(32-26(35)36,15-22-18-9-5-1-2-6-10-19(18)22)16-23-20-11-7-3-4-8-12-21(20)23/h1-4,18-24,31-32H,5-17,29H2,(H,30,37)(H,33,34)(H,35,36)/b2-1-,4-3-.
What are the key properties of [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid?
[3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid has a molecular weight of 532.68 g/mol, XLogP of 4.08, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethylcarbamoyloxy)-1-[(4E)-9-bicyclo[6.1.0]non-4-enyl]-2-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methyl]-4-(carboxyamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 129251633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).